heptanoate (CED0003769)

Record Information

Version

1.0

Creation Date

2016-05-27 01:56:24 UTC

Update Date

2026-04-05 19:19:17 UTC

Accession Number

CHEM042257

Identification

Common Name

heptanoate

Class

Small Molecule

Description

Heptanoate is an organic compound with the chemical formula C7H13O2 and an average molecular weight of 129.18 g/mol. It is found in or released from six recorded sources, which include electrical and electronic equipment such as antennas, amplifiers, and adjustable resistors, as well as building and construction materials including tents or canopies and sunshades awnings or outside screens. Heptanoate belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. It is further classified under the superclass of lipids and lipid-like molecules.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(7:0)	ChEBI
1-Hexanecarboxylate	ChEBI
CH3-[CH2]5-COO(-)	ChEBI
Enanthate	ChEBI
Enanthylate	ChEBI
Heptanoic acid, ion(1-)	ChEBI
Heptoate	ChEBI
Heptylate	ChEBI
N-Heptanoate	ChEBI
N-Heptoate	ChEBI
N-Heptylate	ChEBI
Oenanthate	ChEBI
Oenanthylate	ChEBI
1-Hexanecarboxylic acid	Generator
Enanthic acid	Generator
Enanthylic acid	Generator
Heptanoate, ion(1-)	Generator
Heptoic acid	Generator
Heptylic acid	Generator
N-Heptanoic acid	Generator
N-Heptoic acid	Generator
N-Heptylic acid	Generator
Oenanthic acid	Generator
Oenanthylic acid	Generator
Heptanoic acid	Generator

Chemical Formula

C₇H₁₃O₂

Average Molecular Mass

129.180 g/mol

Monoisotopic Mass

129.092 g/mol

CAS Registry Number

Not Available

IUPAC Name

heptanoate

Traditional Name

enanthate

SMILES

CCCCCCC([O-])=O

InChI Identifier

InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1

InChI Key

MNWFXJYAOYHMED-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

medium-chain fatty acid anion (CHEBI:32362 )
straight-chain saturated fatty acid anion (CHEBI:32362 )
a medium chain fatty acid (CPD-7619 )
a saturated fatty acid (CPD-7619 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.33 g/L	ALOGPS
logP	2.45	ALOGPS
logP	2.26	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	5.15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	46.51 m³·mol⁻¹	ChemAxon
Polarizability	14.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-2900000000-8ba595019ef349f97947	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004r-4900000000-b4dd53a46d1540135251	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ll-9100000000-8befa79f3f4eed23fd00	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
8775.0	Log mg/kg	[4900:16000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
501	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	3.65891
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	4.5931
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	2.41333
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	5.3716
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	0.311397
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	9.6533
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	1.55698
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	8.25202
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	12.5337
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	0.389246
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	0.778492
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	5.2159
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	18.1389
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	12.923
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	15.8812
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	2.49118
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	0.778492
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	0.467095
Click to view 3D structure	Geranylgeranyl pyrophosphate synthase	O95749	Humans	Predicted (SEA)	1.86838
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	1.40129
Click to view 3D structure	Phospholipase A2, membrane associated	P14555	Humans	Predicted (SEA)	3.26967
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	2.41333
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	18.9174
Click to view 3D structure	Phospholipase A2, membrane associated	P31482	Mus musculus	Predicted (SEA)	2.33548