2-[(allyloxy)methyl]-2-methylbutane-1,1-diol

1,1,1-Trimethylolpropane monoallyl ether
1,3-Propanediol, 2-[(allyloxy)methyl]-2-ethyl-
1,3-Propanediol, 2-ethyl-2-[(2-propen-1-yloxy)methyl]-
1,3-Propanediol, 2-ethyl-2-[(2-propenyloxy)methyl]-
2-Allyloxymethyl-2-ethyl-1,3-propanediol
2-Ethyl-2-[(2-propen-1-yloxy)methyl]-1,3-propanediol
2-Ethyl-2-allyloxymethyl-1,3-propanediol
Trimethylolpropane allyl ether
Trimethylolpropane monoallyl ether

Property	Value
InChI2D key string chemrof:inchi2d_key_string	LZDXRPVSAKWYDH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C9H18O3/c1-3-5-12-8-9(4-2,6-10)7-11/h3,10-11H,1,4-8H2,2H3
IUPAC name chemrof:IUPAC_name	1,3-Propanediol, 2-[(allyloxy)methyl]-2-ethyl-
Molecular formula chemrof:molecular_formula	C9H18O3
Molecular mass chemrof:molecular_mass	174.24
Monoisotopic mass chemrof:monoisotopic_mass	174.125594
SMILES string chemrof:smiles_string	C=CCOCC(CC)(CO)CO

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=682-11-1	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.010.603	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID5052674	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/112W61CL04	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J25.070H	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/12683	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q27251216	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
8d93f4a5-fb46-4994-a88a-114f308549b5	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
f8eb3497-0ce9-4842-832a-d3b8b15b5383	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
80609bf5-f31a-4146-987a-004e5875e6b2	Environmental → Air → Indoor	EF 3.1	kg	4
d2cbc8b9-838f-41a3-a906-350c40bf2a88	Environmental → Air → Long-term	EF 3.1	kg	0
d8c3165e-bbbc-4fcb-a179-afc2b2b91591	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
eb157a4e-b050-4de9-951a-33c40703b732	Environmental → Air → Unknown	EF 3.1	kg	4
ffbeaaa6-c9f1-4977-8f08-503c9641d6e5	Environmental → Ground → Agricultural	EF 3.1	kg	4
e1a4b935-8cf8-4302-802b-b96b5649a30a	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
049a317a-1a5a-407d-afc3-837ee4a11a16	Environmental → Ground → Unknown	EF 3.1	kg	4
acbe9b66-b74b-476f-a371-274f974d5709	Environmental → Water → Long-term	EF 3.1	kg	0
0e2057ed-774a-4b3a-8439-4bae980b580e	Environmental → Water → Ocean	EF 3.1	kg	4
315d7777-227f-45ff-af2e-8f7dc59d25a2	Environmental → Water → Surface water	EF 3.1	kg	4
9ddba19f-720f-42ad-811d-1fe79664b520	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (53 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-3e6843f0532c747f",
  "prefLabel": [
    {
      "@value": "2-[(allyloxy)methyl]-2-methylbutane-1,1-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,1,1-Trimethylolpropane monoallyl ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:682-11-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=682-11-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Propanediol, 2-[(allyloxy)methyl]-2-ethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:682-11-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=682-11-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Propanediol, 2-ethyl-2-[(2-propen-1-yloxy)methyl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:682-11-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=682-11-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Propanediol, 2-ethyl-2-[(2-propenyloxy)methyl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:682-11-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=682-11-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Allyloxymethyl-2-ethyl-1,3-propanediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:682-11-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=682-11-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Ethyl-2-[(2-propen-1-yloxy)methyl]-1,3-propanediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:682-11-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=682-11-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Ethyl-2-allyloxymethyl-1,3-propanediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:682-11-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=682-11-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimethylolpropane allyl ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:682-11-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=682-11-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimethylolpropane monoallyl ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:682-11-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=682-11-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C9H18O3"
      ],
      "attested_by": {
        "C9H18O3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:12683"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCOCC(CC)(CO)CO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "LZDXRPVSAKWYDH-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "LZDXRPVSAKWYDH-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:12683"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCOCC(CC)(CO)CO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "C=CCOCC(CC)(CO)CO"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,3-Propanediol, 2-[(allyloxy)methyl]-2-ethyl-"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCOCC(CC)(CO)CO"
          ]
        }
      ],
      "attested_by": {
        "C=CCOCC(CC)(CO)CO": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C9H18O3/c1-3-5-12-8-9(4-2,6-10)7-11/h3,10-11H,1,4-8H2,2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,3-Propanediol, 2-[(allyloxy)methyl]-2-ethyl-"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCOCC(CC)(CO)CO"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C9H18O3/c1-3-5-12-8-9(4-2,6-10)7-11/h3,10-11H,1,4-8H2,2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,3-Propanediol, 2-[(allyloxy)methyl]-2-ethyl-"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,3-Propanediol, 2-[(allyloxy)methyl]-2-ethyl-"
        ]
      },
      "attested_by": {
        "1,3-Propanediol, 2-[(allyloxy)methyl]-2-ethyl-": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        174.24
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(CO)(CO)COCC=C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCOCC(CC)(CO)CO"
          ]
        }
      ],
      "attested_by": {
        "174.24": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        174.125594
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(CO)(CO)COCC=C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCOCC(CC)(CO)CO"
          ]
        }
      ],
      "attested_by": {
        "174.125594": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J25.070H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12683;CAS:682-11-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[682-11-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.010.603",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12683;CAS:682-11-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[682-11-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=682-11-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "682-11-1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID5052674",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12683;CAS:682-11-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[682-11-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/112W61CL04",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12683;CAS:682-11-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[682-11-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/12683",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12683;CAS:682-11-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[682-11-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27251216",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12683;CAS:682-11-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[682-11-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "049a317a-1a5a-407d-afc3-837ee4a11a16",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "682-11-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=682-11-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=682-11-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "211-662-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=211-662-7"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

2-[(allyloxy)methyl]-2-methylbutane-1,1-diol

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard