Amyl hexanoate

Description

Amyl hexanoate is identified by CAS 540-07-8, molecular formula C11H22O2 and molecular weight 186.16 g/mol. UNII 5M61M1AL1H; ChEBI 179383; InChIKey WRFZKAGPPQGDDQ-UHFFFAOYSA-N. Boiling Point: 222-227 °C; Melting Point: -47 °C; Density: 0.858-0.863.

Identification

CAS Registry Number	540-07-8
PubChem CID	10886
Molecular formula	C11H22O2
Molecular weight	186.16 g/mol
IUPAC name	pentyl hexanoate
InChIKey	WRFZKAGPPQGDDQ-UHFFFAOYSA-N
UNII (FDA)	5M61M1AL1H
ChEBI ID	CHEBI:179383
FEMA number	2074
JECFA number	163

Computed Descriptors

Molecular Weight	186.29
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	9
Exact Mass	186.161979940
Monoisotopic Mass	186.161979940
Topological Polar Surface Area	26.3
Heavy Atom Count	13
Formal Charge	0

Physical & Chemical Properties

Boiling Point	222-227 °C
Melting Point	-47 °C
Density	0.858-0.863
Refractive Index	1.418-1.422

Physical description & handling notes

• Liquid
• colourless liquid with a fruity odour
• soluble in alcohol, propylene glycol, fixed oils: insoluble in glycerol, water
• 1 ml in 1 ml 80% alcohol (in ethanol)
• 151.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0047581]

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Floral, Fresh, Rose No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	0.1% (1 / 1470)

GHS Hazard Classification

GHS notification summary	0.1% (1 / 1470)
Reported hazard statements	H315, H319

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Hexanoic acid, pentyl ester: ACTIVE

Synonyms

PENTYL HEXANOATE; Amyl hexanoate; 540-07-8; n-Amyl caproate; Amyl capronate; Hexanoic acid, pentyl ester; FEMA No. 2074; DTXSID0047581; NSC-46119; 5M61M1AL1H; DTXCID8027581; RefChem:171517; 208-732-4; Amyl caproate; Pentyl caproate; Amyl hexoate

Frequently Asked Questions

What are the CAS number and molecular formula of Amyl hexanoate?

CAS 540-07-8; molecular formula C11H22O2; molecular weight 186.16 g/mol.

What other names is Amyl hexanoate known by?

PENTYL HEXANOATE, Amyl hexanoate, 540-07-8, n-Amyl caproate, Amyl capronate, Hexanoic acid, pentyl ester.

What is the regulatory status of Amyl hexanoate?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is Amyl hexanoate classified as hazardous?

0.1% of GHS notifications report no hazard classification (1 of 1470).

What are the key physical properties of Amyl hexanoate?

Boiling Point: 222-227 °C; Melting Point: -47 °C; Density: 0.858-0.863; Refractive Index: 1.418-1.422.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.