Amyl butyrate
Basic information
- CAS
540-18-1- Standard SMILES
CCCCCOC(=O)CCC- InChIKey
CFNJLPHOBMVMNS-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Overview
N-amyl butyrate appears as a colorless liquid. Less dense than water. May emit acrid fumes and irritating smoke when burned. Used to make plastics.
Names & identifiers
- Preferred name
- Amyl butyrate
- IUPAC
- pentyl butanoate
- English name
- AMYL BUTYRATE
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
Amyl butyratePENTYL BUTYRATEPentyl butanoate540-18-1n-Amyl butyrateButanoic acid, pentyl ester1-Pentyl butyrateAmyl butanoateButyric acid, pentyl estern-Pentyl n-butyraten-Pentyl butyrateFEMA No. 2059
Show more names
FEMA 2059Pentylbutyratamylbutyratespentylbutanoate
DTXSID40416043Q2JP0VD8JNSC-7935DTXCID2021604CHEBI:87684RefChem:162875208-739-2n-Pentyl butanoate
Database identifiers
- CAS
540-18-1- PubChem CID
- 10890
- DTXSID
DTXSID4041604- ChEMBL
CHEMBL3183048- ChEBI
CHEBI:87684- UNII
- 3Q2JP0VD8J
- EC Number
- 208-739-2
- Nikkaji
- J2.633F
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 99.7
Experimental & physicochemical properties
Chemical ClassesFlammable agents - 2nd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesChemical diffusion
FragrancesFragrance Ingredient (Amyl butyrate) -> IFRA transparency List
LogP3.320
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.863-0.866
Flavoring AgentsEU Flavoring substances
Solubility
0.06 mg/mL at 20 °C
soluble in alcohol, ether
(in ethanol)
Flash Point135 °F (NFPA, 2010)
Boiling Point
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 < 0.1% (1 of 1286) of reports.
Warning
H226 (97%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1286 reports by companies from 7 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, pentyl ester
Butanoic acid, pentyl ester: HSNO Approval: HSR001243 Approved with controls
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Other Safety InformationIMAP assessments - Butanoic acid, pentyl ester: Human health tier I assessment
DOT LabelFlammable Liquid
Fire HazardsExcerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Health HazardsExcerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity Profile
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Household ProductsInformation on 2 consumer products that contain Amyl Butyrate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, pentyl ester: ACTIVE
Applications
OccurrenceReported found in apple juice
UsesAmyl Butyrate has been used in such flavors as apricot, pineapple, pear, plum, and sparingly in some perfume compositions.
General DescriptionA colorless liquid. Less dense than water. Flash point 135°F. Boiling point 370°F. May emit acrid fumes and irritating smoke when burned. Used to make plastics.
Preparation methods
PreparationFrom n-amyl alcohol and butyric acid in the presence of H2SO4.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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