Hexyl pivalate
Basic information
- CAS
5434-57-1- Standard SMILES
CCCCCCOC(=O)C(C)(C)C- InChIKey
RQSINLZXJXXKOH-UHFFFAOYSA-N- Molecular formula
- C11H22O2
- Average molar mass
- 186.29 g/mol
- Monoisotopic mass
- 186.16197994
Names & identifiers
- Preferred name
- Hexyl pivalate
- IUPAC
- hexyl 2,2-dimethylpropanoate
- English name
- hexyl pivalate
- Molecular formula
- C11H22O2
- Molecular weight
- 186.29
Names & synonyms
Hexyl pivalateHexyl 2,2-dimethylpropanoate1-Hexyl pivalateHexyl neopentanoatePivalic acid, hexyl esterPropanoic acid, 2,2-dimethyl-, hexyl esterHexyl 2,2-dimethylpropionateNSC 15684n-Hexyl pivalateEINECS 226-602-5UNII-5D5OEG991OPropanoic acid, 2,2-dimethyl-, n-hexyl ester
Show more names
HexylpivalatHEXYLNEOPENTANOATEPivalic acid hexyl esterPivalic acid tetradecyl ester2,2-Dimethylpropanoic acid hexyl ester
BRN 22054935D5OEG991OAI3-20486NSC-15684DTXSID90420452,2-Dimethylpropionic acid, hexyl esterRefChem:146356DTXCID7022045
Database identifiers
- CAS
5434-57-1- PubChem CID
- 62575
- DTXSID
DTXSID9042045- UNII
- 5D5OEG991O
- EC Number
- 226-602-5
- Nikkaji
- J126.055C
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 145
Physicochemical properties
- Melting point
- -63.1 °C · -63.1°C (estimate)
- Boiling point
- 220.8 °C · 220.8°C (estimate)
- Density
- 0.8635 · 0.8635
- refractive index
- 1.4228 · 1.4228
- Odor
- 100 % · at 100.00 %. sweet floral fatty musty green fruity woody
- Odor Type
- fatty
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 4.097 · 4.097 (est)
- FDA UNII
- 5 D5OEG991O · 5D5OEG991O
- EPA Substance Registry System
- Hexyl pivalate (5434-57-1)
- TSCA
- TSCA listed
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% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2,2-dimethyl-, hexyl ester
Propanoic acid, 2,2-dimethyl-, hexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2,2-dimethyl-, hexyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanoic acid, 2,2-dimethyl-, hexyl ester: ACTIVE
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…