Butyl palmitate
Basic information
- CAS
111-06-8- Standard SMILES
CCCCCCCCCCCCCCCC(=O)OCCCC- InChIKey
GLYJVQDYLFAUFC-UHFFFAOYSA-N- Molecular formula
- C20H40O2
- Average molar mass
- 312.5 g/mol
- Monoisotopic mass
- 312.30283051
Overview
Butyl hexadecanoate is a hexadecanoate ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of butanol. It has a role as an insect repellent, an animal metabolite and a plant metabolite.
Names & identifiers
- Preferred name
- Butyl palmitate
- IUPAC
- butyl hexadecanoate
- English name
- Palmitic acid n-butyl ester
- Molecular formula
- C20H40O2
- Molecular weight
- 312.53
Names & synonyms
BUTYL PALMITATE111-06-8Butyl hexadecanoateHexadecanoic acid, butyl estern-Butyl palmitaten-Butyl hexadecanoatePalmitic acid, butyl esterDUQ37A5I26NSC 4815NSC-4815EINECS 203-829-8AI3-07959
Show more names
ButylpalmittateButylPalmitate>Palmitic acid butylPALMITIC ACID N-BUTYDronedarone Impurity 53hexadecanoicacidbutylester
DTXSID3059395BUTYL PALMITATE [USP-RS]CHEBI:132549BUTYL PALMITATE (USP-RS)nButyl palmitatenButyl hexadecanoateRefChem:571772DTXCID9033189
Database identifiers
- CAS
111-06-8- PubChem CID
- 8090
- DTXSID
DTXSID3059395- ChEBI
CHEBI:132549- UNII
- DUQ37A5I26
- EC Number
- 203-829-8
- Nikkaji
- J45.540G
Properties
Computed structural properties
- XLogP
- 8.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 18
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 226
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Esters, Other
Flavoring AgentsEU Flavoring substances
Vapor Pressure0.0000172 [mmHg]
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description
Light yellow liquid or solid with a pleasant fruity odor; mp = 17 deg C; [Chem Service MSDS]
Liquid
Physicochemical properties
- Melting point
- 14 °C · 14 °C
- Boiling point
- 170 °C/10 · 170 °C/10 mmHg
- Density
- 0.86 · 0.86
- FLAVIS Number
- 9.331 · 09.331 | Butyl hexadecanoate
- refractive index
- 1.44 · 1.44
- Flash point
- Not applicable
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- Thermal Conductivity
- 0.151 W/ · 0.151 W/(m·K) at 25 ℃
- Major Application
- pharmaceutical (small molecule)
- Cosmetics Ingredients Functions
- SKIN CONDITIONING - EMOLLIENT
- InChI
- 1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3
- InChIKey
- GLYJVQDYLFAUFC-UHFFFAOYSA-N
- SMILES
- O(CCCC)C(=O)CCCCCCCCCCCCCCC
- LogP
- 8.937 · 8.937 (est)
- CAS DataBase Reference
- 111 · 111-06-8(CAS DataBase Reference)
- Indirect Additives used in Food Contact Substances
- BUTYL PALMITATE
- FDA 21 CFR
- 177.226 · 177.2260
- FDA UNII
- 37 A5I26 · DUQ37A5I26
- EPA Substance Registry System
- Hexadecanoic acid, butyl ester (111-06-8)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- WGK Germany
- 3 · WGK 3
- TSCA
- TSCA listed
- HS Code
- 2915700100 · 2915700100
- Storage Class
- 11 · 11 - Combustible Solids
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% (11 of 11) of all reports.
Not Classified
Aggregated GHS information provided per 11 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Hexadecanoic acid, butyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hexadecanoic acid, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards SummaryMay cause irritation; [Chem Service MSDS]
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- hs_code
- 2915700100
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHexadecanoic acid, butyl ester: ACTIVE
Applications
UsesButyl Palmitate is plasticizer compound.
Additional notes
DefinitionChEBI: Butyl hexadecanoate is a hexadecanoate ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of butanol. It has a role as an animal metabolite, a plant metabolite and an insect repellent.
Related reactions
1 records
Compound notes
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