Amyl butyrate
IUPAC: pentyl butanoate
Plain text
Chemfused. (2026). Amyl butyrate, CAS 540-18-1. Retrieved 2026-04-28 from https://chemfused.com/cas/540-18-1
BibTeX
@misc{chemfused-cas-540181,
title = {Amyl butyrate, CAS 540-18-1},
author = {Chemfused},
year = {2026},
url = {https://chemfused.com/cas/540-18-1},
urldate = {2026-04-28}
}
Amyl butyrate (CAS 540-18-1) is a chemical compound with molecular formula C9H18O2 and molecular weight 158.24 g/mol . GHS signal word: Warning. Hazard classifications: Flammable.
What is Amyl butyrate?
- Molecular Formula
- C9H18O2
- Molecular Weight
- 158.24 g/mol
- Melting Point
- -73.2 °C
- Boiling Point
- 185.00 to 187.00 °C. @ 760.00 mm Hg
- Density
- 0.863-0.866
- Solubility
- 0.06 mg/mL at 20 °C
Description
Pentyl butyrate is the butyrate ester of pentan-1-ol. It has a role as a metabolite. It is functionally related to a pentan-1-ol.
Structure Identifiers
- SMILES
- CCCCCOC(=O)CCC
- InChI
- InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
- InChIKey
- CFNJLPHOBMVMNS-UHFFFAOYSA-N
Properties
Computed
Calculated molecular descriptors used in drug design and computational chemistry.
- Exact Mass
- 158.1307 Da
- XLogP
- 2.70
- TPSA
- 26.3 Ų
- H-Bond Donors
- 0
- H-Bond Acceptors
- 2
- Complexity
- 100
- Formal Charge
- 0
Experimental
Measured physical and chemical properties from experimental literature.
- LogP
- 3.320
Safety information
Signal Word
GHS Pictograms
GHS02
Hazard Statements
- H226 Flammable liquid and vapour
Precautionary Statements
- P210 Keep away from heat/sparks/open flames/hot surfaces - No smoking
- P233 Keep container tightly closed
- P240 Ground/bond container and receiving equipment
- P241 Use explosion-proof electrical/ventilating/lighting equipment
- P242 Use only non-sparking tools
- P243 Take precautionary measures against static discharge
- P280 Wear protective gloves/protective clothing/eye protection/face protection
- P303+P361+P353 IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse skin with water/shower
- P370+P378 In case of fire: Use appropriate media for extinction
- P403+P235 Store in a well-ventilated place. Keep cool
- P501 Dispose of contents/container to an approved waste disposal plant
Synonyms (58)
- B0755
- NSC7935
- Q419484
- 540-18-1
- NSC 7935
- NSC-7935
- 208-739-2
- AI3-06124
- FEMA 2059
- SBB060758
- WLN: 5OV3
- 3Q2JP0VD8J
- NS00011958
- ST51046876
- amylbutyrat
- BRN 1752307
- CHEBI:87684
- CAS-540-18-1
- LMFA07010989
- MFCD00048850
- Tox21_302013
- AKOS015903371
- Amyl butyrate
- CHEMBL3183048
- DTXCID2021604
- DTXSID4041604
- FEMA No. 2059
- SCHEMBL117196
- SCHEMBL127314
- SCHEMBL133540
- Amyl butanoate
- RefChem:162875
- SCHEMBL2049673
- SCHEMBL5069215
- n-Amyl butyrate
- NCGC00255424-01
- PENTYL BUTYRATE
- UNII-3Q2JP0VD8J
- EINECS 208-739-2
- Pentyl butanoate
- 1-Pentyl butyrate
- N-Amyl n-butyrate
- n-Pentyl butyrate
- n-Pentyl butanoate
- AMYL BUTYRATE [FCC]
- n-Pentyl n-butyrate
- AMYL BUTYRATE [FHFI]
- N-AMYL BUTYRATE [MI]
- N-Amyl butyrate, 8CI
- Pentyl butanoate, 9CI
Show 8 more names Show fewer names
- Amyl butyrate (natural)
- Butyric Acid Amyl Ester
- Amyl butyrate, >=98%, FG
- Butanoic acid pentyl ester
- Butyric acid, pentyl ester
- Butanoic acid, pentyl ester
- n-Butyric acid n-amyl ester
- InChI=1/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H
Frequently asked questions
What is the CAS number of Amyl butyrate?
The CAS Registry Number for Amyl butyrate is 540-18-1.
What is the IUPAC name of Amyl butyrate?
The IUPAC name of Amyl butyrate is pentyl butanoate.
What is the molecular formula of Amyl butyrate?
Amyl butyrate has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol.
What is the SMILES notation for Amyl butyrate?
The SMILES notation for Amyl butyrate is CCCCCOC(=O)CCC.
What is the melting point of Amyl butyrate?
The melting point of Amyl butyrate is -73.2 °C.
What is the boiling point of Amyl butyrate?
The boiling point of Amyl butyrate is 185.00 to 187.00 °C. @ 760.00 mm Hg.
What is the density of Amyl butyrate?
The density of Amyl butyrate is 0.863-0.866.
How soluble is Amyl butyrate?
Solubility of Amyl butyrate: 0.06 mg/mL at 20 °C.
Is Amyl butyrate hazardous?
Amyl butyrate carries the following GHS hazard classifications: Flammable. Signal word: Warning.
What are other names for Amyl butyrate?
Amyl butyrate is also known as 1-Pentyl butyrate, 208-739-2, 3Q2JP0VD8J, 540-18-1, AI3-06124.
Data sourced from PubChem CID 10890. Last updated .
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