Hexanoic acid, 3,5,5-trimethyl-, isodecyl ester

HCID 100992CAS 59231-35-5
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)CCCCCCCOC(=O)CC(C)CC(C)(C)C
InChIKey
KJMXWSCWFWQVEK-UHFFFAOYSA-N
Molecular formula
C19H38O2
Average molar mass
298.5 g/mol
Monoisotopic mass
298.28718046

Names & identifiers

Preferred name
Hexanoic acid, 3,5,5-trimethyl-, isodecyl ester
IUPAC
8-methylnonyl 3,5,5-trimethylhexanoate

Names & synonyms

59231-35-5DTXSID10866750RefChem:146219DTXCID10815006Hexanoic acid, 3,5,5-trimethyl-, isodecyl esterIsodecyl 3,5,5-trimethylhexanoate8-methylnonyl 3,5,5-trimethylhexanoateSCHEMBL957367DB-2436073,5,5-trimethylhexanoic acid-isodecyl esterNS00013773

Database identifiers

CAS
59231-35-5
PubChem CID
100992
DTXSID
DTXSID10866750
EC Number
261-674-1

Properties

Computed structural properties

XLogP
7.3
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
13
Heavy atoms
21

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (13 of 13) of all reports.

Not Classified

Aggregated GHS information provided per 13 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Chemical: Hexanoic acid, 3,5,5-trimethyl-, isodecyl ester

Status: Active Update: 07-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/26647

Other Safety InformationIMAP assessments - Hexanoic acid, 3,5,5-trimethyl-, isodecyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationHexanoic acid, 3,5,5-trimethyl-, isodecyl ester: INACTIVE

Related reactions

2 records
New reaction record

Linked notes

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