Consensus flow list

Identity

Type
Neutral molecule
CAS
142-82-5
EC
205-563-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Heptane

Alternative labels

6

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string IMNFDUFMRHMDMM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
IUPAC name chemrof:IUPAC_name Heptane
Molecular formula chemrof:molecular_formula C7H16
Molecular mass chemrof:molecular_mass 100.205
Monoisotopic mass chemrof:monoisotopic_mass 100.1252, 100.125201
SMILES string chemrof:smiles_string CCCCCCC

Known URLs

26

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
beilstein beilstein:1730763 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=142-82-5 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=67290-43-1 enrich_references.pubchem_identifier_url
cdc.gov https://www.cdc.gov/niosh-rtecs/MI757E20.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43098 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.005.058 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0657 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6024127 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=62784 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL134658 enrich_references.pubchem_identifier_url
gmelin gmelin:49760 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/456148SDMJ enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031447 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.027C enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.192.067A enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA11000575 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5270 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-9286 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:HP6 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8900 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1206 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/12226360 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23544797 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/2472186 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q310957 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Heptane enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
041fd220-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 5
fe0acd60-3ddc-11dd-a665-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 5
7d6fe2b3-dcdb-4e28-81dc-d7c93c5d5413 Environmental → Air → Indoor EF 3.1 kg 4
fe0acd60-3ddc-11dd-a664-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 1
fe0acd60-3ddc-11dd-a666-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 5
fe0acd60-3ddc-11dd-a663-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 5
fe0acd60-3ddc-11dd-a36e-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
fe0acd60-3ddc-11dd-a370-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
fe0acd60-3ddc-11dd-a36f-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
fe0acd60-3ddc-11dd-a668-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a675-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
fe0acd60-3ddc-11dd-a667-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
fe0acd60-3ddc-11dd-a669-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
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