2-Ethylhexanoate

HCID 4072356CAS 18035-91-1
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Basic information

Standard SMILES
CCCCC(CC)C(=O)[O-]
InChIKey
OBETXYAYXDNJHR-UHFFFAOYSA-M
Molecular formula
C8H15O2-
Average molar mass
143.2 g/mol
Monoisotopic mass
143.1077533

Overview

2-Ethylhexanoic acid is found in fruits. 2-Ethylhexanoic acid is found in grapes 2-Ethylhexanoic acid belongs to the family of Branched Fatty Acids. These are fatty acids containing a branched chain.

Names & identifiers

Preferred name
2-Ethylhexanoate
IUPAC
2-ethylhexanoate

Names & synonyms

2-ethylhexanoate2-ethylcaproateDTXSID1089485618035-91-1RefChem:260675DTXCID801324419heptane-3-carboxylateheptane- 3-carboxylateBDBM50269966NS00128705

Database identifiers

CAS
18035-91-1
PubChem CID
4072356
DTXSID
DTXSID10894856
Nikkaji
J239.027B

Properties

Computed structural properties

XLogP
3.3
Topological polar surface area
40.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
4
Heavy atoms
10

Experimental & physicochemical properties

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Safety & regulation

Toxicology

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

Related reactions

46 records
New reaction record

Linked notes

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