Brightway Flows 1.0
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3-methylpentane-1,5-diol

fo-ae130921ab282311

Identity

Type
Neutral molecule
CAS
4457-71-0
EC
224-709-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3-methylpentane-1,5-diol

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SXFJDZNJHVPHPH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3
IUPAC name chemrof:IUPAC_name 3-methylpentane-1,5-diol
Molecular formula chemrof:molecular_formula C6H14O2
Molecular mass chemrof:molecular_mass 118.176
Monoisotopic mass chemrof:monoisotopic_mass 118.09938
SMILES string chemrof:smiles_string CC(CCO)CCO

Known URLs

8

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=4457-71-0 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.022.464 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1063483 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6496 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/88495M4HNS enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.907K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/20524 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27269887 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
933bae8b-ec90-4871-a042-50adb6d860f7 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7c27b1e7-6986-4a39-8c98-cd3709fa0abf Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
3437ea50-5d3e-4445-98ef-ead5ef65bdfd Environmental → Air → Indoor EF 3.1 kg 2
38bd8031-6444-498f-b80a-e8cd47821bb9 Environmental → Air → Long-term EF 3.1 kg 0
79eb2b6a-147e-421b-813f-bc6a05f6ddf8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
03f9190e-76dd-439c-b0aa-f6d1270bc749 Environmental → Air → Unknown EF 3.1 kg 2
8ad09ccb-a474-4932-a7c1-ec094c853031 Environmental → Ground → Agricultural EF 3.1 kg 2
42905a2a-c22e-49ad-88da-b716729b4a91 Environmental → Ground → Non-agricultural EF 3.1 kg 2
fbe6cf08-1895-43d6-9e5a-7c5b62cb379c Environmental → Ground → Unknown EF 3.1 kg 2
e6829374-cf54-421c-8a00-4f624f0463e3 Environmental → Water → Long-term EF 3.1 kg 0
28d971c5-4fad-4702-a810-b7db90aac9fd Environmental → Water → Ocean EF 3.1 kg 2
9944ad43-c7c1-47ef-8837-b0240744c7f2 Environmental → Water → Surface water EF 3.1 kg 2
111a6e25-28dc-4b94-9a68-39543037aa0b Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-ae130921ab282311",
  "prefLabel": [
    {
      "@value": "3-methylpentane-1,5-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,5-Dihydroxy-3-methylpentane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,5-Pentanediol, 3-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methyl-1,5-pentanediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "Diol MPD",
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  "properties": {
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    "https://w3id.org/chemrof/monoisotopic_mass": {
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
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    "semantic_typing": {
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}

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