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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:43098 - heptane
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ChEBI Ontology
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ChEBI Name
heptane
ChEBI ID
CHEBI:43098
Definition
A straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (
Pinus jeffreyi
).
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:43095, CHEBI:32891
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Formula
C7H16
Net Charge
0
Average Mass
100.20194
Monoisotopic Mass
100.12520
InChI
InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
InChIKey
IMNFDUFMRHMDMM-UHFFFAOYSA-N
SMILES
CCCCCCC
Roles Classification
Chemical Role
(s):
non-polar solvent
Biological Role
(s):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application
(s):
non-polar solvent
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
heptane (
CHEBI:43098
)
has role
non-polar solvent (
CHEBI:48355
)
heptane (
CHEBI:43098
)
has role
plant metabolite (
CHEBI:76924
)
heptane (
CHEBI:43098
)
is a
alkane (
CHEBI:18310
)
heptane (
CHEBI:43098
)
is a
volatile organic compound (
CHEBI:134179
)
Incoming
1-nitroheptane (
CHEBI:89173
)
has parent hydride
heptane (
CHEBI:43098
)
2,4-dimethyl-1-heptene (
CHEBI:141563
)
has parent hydride
heptane (
CHEBI:43098
)
2-isopropyl-5-methyl-1-heptanol (
CHEBI:84281
)
has parent hydride
heptane (
CHEBI:43098
)
4-heptanone (
CHEBI:89484
)
has parent hydride
heptane (
CHEBI:43098
)
heptane-1,2,3-triol (
CHEBI:67095
)
has parent hydride
heptane (
CHEBI:43098
)
heptanol (
CHEBI:195607
)
has parent hydride
heptane (
CHEBI:43098
)
perfluoroheptane (
CHEBI:38847
)
has parent hydride
heptane (
CHEBI:43098
)
heptyl group (
CHEBI:24526
)
is substituent group from
heptane (
CHEBI:43098
)
IUPAC Name
heptane
Synonyms
Sources
CH
3
‒[CH
2
]
5
‒CH
3
IUPAC
Heptan
NIST Chemistry WebBook
heptane
UniProt
n
-heptane
NIST Chemistry WebBook
Manual Xrefs
Databases
CPD-9286
MetaCyc
Heptane
Wikipedia
HMDB0031447
HMDB
HP6
PDBeChem
View more database links
Registry Numbers
Types
Sources
142-82-5
CAS Registry Number
NIST Chemistry WebBook
142-82-5
CAS Registry Number
ChemIDplus
1730763
Beilstein Registry Number
Beilstein
49760
Gmelin Registry Number
Gmelin
Citations
Types
Sources
12226360
PubMed citation
Europe PMC
23544797
PubMed citation
Europe PMC
Last Modified
20 September 2023