2-hydroxyethyl Acetate
fo-709d8e9cc6478ac8
Identity
- Type
- Neutral molecule
- CAS
- 542-59-6
- EC
- 208-821-8
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
10- 1,2-Ethanediol, 1-acetate
- 1,2-Ethanediol, monoacetate
- 1-O-Acetyl Ethylene Glycol
- 2-Acetoxyethanol
- Ethylene glycol monoacetate
- Ethylene glycol, monoacetate
- Ethylenediol monoacetate
- Glycol monoacetate
- Monoacetyl ethylene glycol
- β-Hydroxyethyl acetate
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | HXDLWJWIAHWIKI-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3 |
| IUPAC name chemrof:IUPAC_name | 2-hydroxyethyl Acetate |
| Molecular formula chemrof:molecular_formula | C4H8O3 |
| Molecular mass chemrof:molecular_mass | 104.105 |
| Monoisotopic mass chemrof:monoisotopic_mass | 104.047344 |
| SMILES string chemrof:smiles_string | CC(=O)OCCO |
Known URLs
10Where 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=27613-77-0 | enrich_references.pubchem_identifier_url |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=542-59-6 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.008.020 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.052.261 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID10862156 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9234 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/I49SK86R9L | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.510A | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/10960 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27280417 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| e040cd71-f70c-42f4-9573-5609c84ecb0e | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| c42a92b3-d319-45e5-aefb-cfc1ff015028 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| e22aab76-4044-4bcd-b9ee-8d048cd8db67 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 52b6914e-b2fe-4aa2-8fa9-bc0f1fc92205 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 0af64a84-9f21-4bb3-9a2b-1001fc6d62b4 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 111f0177-8798-4faa-8700-dafc0728dd30 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 84e2f05b-5ba5-44d4-aeda-b043eae260ca | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| d4043107-050d-46b8-8010-b62a5c3e38a7 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 4e62171b-fcfc-4533-9736-0ae57f3b39c0 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 5d1cc7dc-3079-403a-9b8e-eefb6d0de482 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 012bc51c-456a-4af3-839a-0b539541f03d | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 3da1e916-232f-4e04-9bde-0726ce76796f | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 14f94b22-020c-4d22-ad19-b8cdc70dc74c | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-709d8e9cc6478ac8",
"prefLabel": [
{
"@value": "2-hydroxyethyl Acetate",
"@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": "1,2-Ethanediol, 1-acetate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:542-59-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=542-59-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,2-Ethanediol, monoacetate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:542-59-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=542-59-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1-O-Acetyl Ethylene Glycol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:542-59-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=542-59-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Acetoxyethanol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:542-59-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=542-59-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ethylene glycol monoacetate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:542-59-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=542-59-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ethylene glycol, monoacetate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:542-59-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=542-59-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ethylenediol monoacetate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:542-59-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=542-59-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Glycol monoacetate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:542-59-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=542-59-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Monoacetyl ethylene glycol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:542-59-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=542-59-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "β-Hydroxyethyl acetate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:542-59-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=542-59-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C4H8O3"
],
"attested_by": {
"C4H8O3": [
"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:10960"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCCO"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"HXDLWJWIAHWIKI-UHFFFAOYSA-N"
],
"attested_by": {
"HXDLWJWIAHWIKI-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:10960"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCCO"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC(=O)OCCO"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-hydroxyethyl Acetate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCCO"
]
}
],
"attested_by": {
"CC(=O)OCCO": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-hydroxyethyl Acetate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCCO"
]
}
],
"attested_by": {
"InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2-hydroxyethyl Acetate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-hydroxyethyl Acetate"
]
},
"attested_by": {
"2-hydroxyethyl Acetate": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
104.105
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCCO"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCCO"
]
}
],
"attested_by": {
"104.105": [
"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": [
104.047344
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCCO"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCCO"
]
}
],
"attested_by": {
"104.047344": [
"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=J4.510A",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10960;CAS:542-59-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[542-59-6]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.008.020",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10960;CAS:542-59-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[542-59-6]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.052.261",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10960;CAS:542-59-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[542-59-6]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=27613-77-0",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10960;CAS:542-59-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[542-59-6]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=542-59-6",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"542-59-6"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID10862156",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10960;CAS:542-59-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[542-59-6]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9234",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10960;CAS:542-59-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[542-59-6]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/I49SK86R9L",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10960;CAS:542-59-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[542-59-6]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/10960",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10960;CAS:542-59-6"
],
"prov:wasDerivedFrom": "pubchem.by_cas[542-59-6]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27280417",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10960;CAS:542-59-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[542-59-6]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "012bc51c-456a-4af3-839a-0b539541f03d",
"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": [
"542-59-6"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=542-59-6"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=542-59-6"
}
],
"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": [
"208-821-8"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=208-821-8"
],
"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