Reaction Product Of Prop-2-enoic Acid And Alcohols, C9-11 Iso, C10 Rich
fo-2a9c8c0ea81d9ac3
Identity
- Type
- Neutral molecule
- CAS
- 1330-61-6
- EC
- 215-542-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
8- 2-Propenoic acid, isodecyl ester
- Acrylic acid, isodecyl ester
- IDAA
- Isodecyl acrylate
- Isodecyl alcohol, acrylate
- Miramer M 130
- Sartomer SR 395
- SR 395NS
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | LVGFPWDANALGOY-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C13H24O2/c1-4-13(14)15-11-9-7-5-6-8-10-12(2)3/h4,12H,1,5-11H2,2-3H3 |
| IUPAC name chemrof:IUPAC_name | 2-Propenoic acid, isodecyl ester |
| Molecular formula chemrof:molecular_formula | C13H24O2 |
| Molecular mass chemrof:molecular_mass | 212.333 |
| Monoisotopic mass chemrof:monoisotopic_mass | 212.17763 |
| SMILES string chemrof:smiles_string | C=CC(=O)OCCCCCCCC(C)C |
Known URLs
9Where 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=1330-61-6 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.014.130 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID10859622 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186945 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/WET3U98PW2 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.505I | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/14899 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#3082 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q27292596 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| e94ce07b-4831-4a92-a6fb-080f66e43ee1 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| d34e4a6d-abd4-4d60-9458-11eb6522cc5d | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| cf41be57-9af5-46bc-b405-d2914cb97ef1 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| d71101c0-d158-4b9a-a2fb-51eb720eadc3 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| ec2cc9d5-18cf-417a-8edf-69d985b2a283 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| f69721fc-f71e-4137-b94f-718e40efa44e | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 14cc40ac-c1c3-4ae6-a8d9-0655bfc3fb08 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| a1354faf-bebc-4df2-8e18-248e9fd770b8 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| c2642bdc-0361-48b0-993f-8c4883e66836 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 0f128176-a9e1-41be-8902-12ebb08fd780 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 5a7c8336-d1c4-4128-b9a8-b20a8ea78f5a | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 593d3ca4-ccaf-4257-9dcb-0196691d9169 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| b870cd3a-65e7-431e-8b48-5521d004a84e | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-2a9c8c0ea81d9ac3",
"prefLabel": [
{
"@value": "Reaction Product Of Prop-2-enoic Acid And Alcohols, C9-11 Iso, C10 Rich",
"@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": "2-Propenoic acid, isodecyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1330-61-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1330-61-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Acrylic acid, isodecyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1330-61-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1330-61-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "IDAA",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1330-61-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1330-61-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isodecyl acrylate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1330-61-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1330-61-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isodecyl alcohol, acrylate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1330-61-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1330-61-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Miramer M 130",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1330-61-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1330-61-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sartomer SR 395",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1330-61-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1330-61-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "SR 395NS",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1330-61-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1330-61-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C13H24O2"
],
"attested_by": {
"C13H24O2": [
"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:14899"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CC(=O)OCCCCCCCC(C)C"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"LVGFPWDANALGOY-UHFFFAOYSA-N"
],
"attested_by": {
"LVGFPWDANALGOY-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:14899"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CC(=O)OCCCCCCCC(C)C"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"C=CC(=O)OCCCCCCCC(C)C"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-Propenoic acid, isodecyl ester"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CC(=O)OCCCCCCCC(C)C"
]
}
],
"attested_by": {
"C=CC(=O)OCCCCCCCC(C)C": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C13H24O2/c1-4-13(14)15-11-9-7-5-6-8-10-12(2)3/h4,12H,1,5-11H2,2-3H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-Propenoic acid, isodecyl ester"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CC(=O)OCCCCCCCC(C)C"
]
}
],
"attested_by": {
"InChI=1S/C13H24O2/c1-4-13(14)15-11-9-7-5-6-8-10-12(2)3/h4,12H,1,5-11H2,2-3H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2-Propenoic acid, isodecyl ester"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-Propenoic acid, isodecyl ester"
]
},
"attested_by": {
"2-Propenoic acid, isodecyl ester": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
212.333
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CCCCCCCOC(=O)C=C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CC(=O)OCCCCCCCC(C)C"
]
}
],
"attested_by": {
"212.333": [
"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": [
212.17763
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CCCCCCCOC(=O)C=C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CC(=O)OCCCCCCCC(C)C"
]
}
],
"attested_by": {
"212.17763": [
"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=J34.505I",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14899;CAS:1330-61-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1330-61-6]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.014.130",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14899;CAS:1330-61-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1330-61-6]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=1330-61-6",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1330-61-6"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID10859622",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14899;CAS:1330-61-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1330-61-6]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/WET3U98PW2",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14899;CAS:1330-61-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1330-61-6]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/14899",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14899;CAS:1330-61-6"
],
"prov:wasDerivedFrom": "pubchem.by_cas[1330-61-6]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#3082",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14899;CAS:1330-61-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1330-61-6]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186945",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14899;CAS:1330-61-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1330-61-6]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27292596",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14899;CAS:1330-61-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1330-61-6]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0f128176-a9e1-41be-8902-12ebb08fd780",
"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": [
"1330-61-6"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=1330-61-6"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=1330-61-6"
}
],
"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": [
"215-542-5"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=215-542-5"
],
"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"
]
}
Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
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