Consensus flow list

Identity

Type
NeutralMolecule
CAS
89-48-5
EC
201-911-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Menthyl Acetate

This substance carries 5 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PKDYWNPZBLJOCV-BSAJZILHSA-N, XHXUANMFYXWVNG-ADEWGFFLSA-N, XHXUANMFYXWVNG-WCQGTBRESA-N
InChI2D string chemrof:inchi2d_string InChI=1S/2C12H22O2/c2*1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h2*8-9,11-12H,5-7H2,1-4H3/t2*9-,11+,12-/m10/s1, InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3, InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m0/s1, InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C, C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C.C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C, C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C
IUPAC name chemrof:IUPAC_name (2-isopropyl-5-methyl-cyclohexyl) acetate, (5-methyl-2-propan-2-yl-cyclohexyl) ethanoate, (5-methyl-2-propan-2-ylcyclohexyl) acetate, [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] acetate, [(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl] ethanoate, [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate, [(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl] acetate, [(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl] acetate;[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] acetate, [(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl] ethanoate, [(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl] ethanoate;[(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl] ethanoate, [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetate, [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate, acetic acid (2-isopropyl-5-methyl-cyclohexyl) ester, acetic acid (5-methyl-2-propan-2-ylcyclohexyl) ester, acetic acid [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] ester, acetic acid [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] ester, acetic acid [(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl] ester, acetic acid [(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl] ester;acetic acid [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] ester, acetic acid [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] ester, acetic acid [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] ester;acetic acid [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] ester
Molecular formula chemrof:molecular_formula C12H22O2, C24H44O4
SMILES string chemrof:smiles_string CC(=O)OC1CC(C)CCC1C(C)C, CC(=O)OC1CC(C)CCC1C(C)C.CC(=O)OC1CC(C)CCC1C(C)C

Known URLs

41

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=5157-89-1 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=89-48-5 enrich_references.consensus_cas_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:104 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:191550 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.738 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.017.062 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.018.252 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.036.765 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.044.903 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20859153 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID701026539 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7051472 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9041817 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=122112 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3722 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=52970 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=7350 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2236867 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL254585 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/menthyl-acetate-isomer-unspecified enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/LF3LEI45OH enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/W8C5F4H1OA enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0041264 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0303918 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J156.147B enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J209.374J enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J71.002D enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/C09870 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=129697 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=49297 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/220674 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/27867 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/62335 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/76970182 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=532217 enrich_references.pubchem_identifier_url
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/2282306 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q104251828 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q6817577 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q72488409 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q72488412 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Menthyl_acetate enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
8fd97347-60d7-4ece-8207-ee52a22e48d8 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
0221a861-5f2a-490c-a633-fec93bba3bc7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
8fae1d42-86f8-4901-bdfb-c13f7c55d030 Environmental → Air → Indoor EF 3.1 kg 4
469c025e-f093-4301-852e-3bfec86864c1 Environmental → Air → Long-term EF 3.1 kg 0
6a06af58-d9c5-4268-9286-523becc78105 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
5ef745ed-fe1f-4121-9323-0bfaeb510be4 Environmental → Air → Unknown EF 3.1 kg 4
4895679b-3282-408d-9929-8b55f71c20ec Environmental → Ground → Agricultural EF 3.1 kg 4
f4873c10-7032-4d58-b28d-41c630270c30 Environmental → Ground → Non-agricultural EF 3.1 kg 4
00ec9200-2080-4e9d-b5f3-5ea960a2b883 Environmental → Ground → Unknown EF 3.1 kg 4
2488c69c-e825-49fe-9faa-f301df74dd70 Environmental → Water → Long-term EF 3.1 kg 0
e640661c-730f-43b8-9d59-af2755793740 Environmental → Water → Ocean EF 3.1 kg 4
ae268492-5863-4f3c-98ae-caa280590aed Environmental → Water → Surface water EF 3.1 kg 4
98604c70-ff6e-439b-b012-5134090823c3 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-54bf429a9c4c19b9",
  "prefLabel": [
    {
      "@value": "Menthyl Acetate",
      "@language": "en",
      "@lang": "en",
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(±)-Menthol acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=89-48-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(±)-Menthyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=89-48-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-acetate, (1R,2S,5R)-rel-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-48-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1R,2S,5R)-rel-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "https://commonchemistry.cas.org/detail?cas_rn=89-48-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1α,2β,5α)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=89-48-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "dl-Menthyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=89-48-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Menthol, acetate, cis-1,3,trans-1,4-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "https://commonchemistry.cas.org/detail?cas_rn=89-48-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Symfresh RF",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H22O2",
        "C24H44O4"
      ],
      "attested_by": {
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        "C24H44O4": [
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "rdfs:label": "InChIKey",
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        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC(=O)OC1CC(C)CCC1C(C)C",
        "CC(=O)OC1CC(C)CCC1C(C)C.CC(=O)OC1CC(C)CCC1C(C)C"
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        "C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C": [
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        ],
        "C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C.C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C": [
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      },
      "rdfs:label": "SMILES",
      "provenance": [
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            "C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C.C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C",
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "@value": [
        "InChI=1S/2C12H22O2/c2*1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h2*8-9,11-12H,5-7H2,1-4H3/t2*9-,11+,12-/m10/s1",
        "InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3",
        "InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m0/s1",
        "InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1"
      ],
      "attested_by": {
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      "rdfs:label": "InChI",
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