Hexanoic acid, 3,5,5-trimethyl-, isodecyl ester
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Basic information
- CAS
59231-35-5- 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
- English name
- isodecyl 3,5,5-trimethylhexanoate
- Molecular formula
- C19H38O2
- Molecular weight
- 298.50382
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 esterNS00013773Einecs 261-674-1
Show more names
Isomeric trimethyl-1-heptyl 3,5,5-trimethylhexanoate
Database identifiers
- CAS
59231-35-5- PubChem CID
- 100992
- DTXSID
DTXSID10866750- EC Number
- 261-674-1
Properties
Computed structural propertiesFilling in
- XLogP
- 7.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 13
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 263
Physicochemical properties
- Boiling point
- 316 ℃[at · 316℃[at 101 325 Pa]
- Density
- 0.86 · 0.86[at 20℃]
- vapor pressure
- 0.014 Pa · 0.014Pa at 20℃
- Water Solubility
- 1.946 μg/L · 1.946μg/L at 20℃
- Cosmetics Ingredients Functions
- SKIN CONDITIONING - EMOLLIENTANTISTATICSKIN CONDITIONING
- LogP
- 7.97 at · 7.97 at 25℃
- FDA UNII
- 4 X46Q4U00Z · 4X46Q4U00Z
- EPA Substance Registry System
- 3 · Isodecyl 3,5,5-trimethylhexanoate (59231-35-5)
- TSCA
- TSCA listed
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
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
Safety data
- tsca
- TSCA listed
- REACH Registrations
- Active
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHexanoic acid, 3,5,5-trimethyl-, isodecyl ester: INACTIVE
Related reactions
2 records
Compound notes
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