辛酸己酯

Description

HEXYL OCTANOATE is identified by CAS 1117-55-1, molecular formula C14H28O2 and molecular weight 228.21 g/mol. UNII GU3S7YK802; ChEBI 87490; InChIKey PBGWNXWNCSSXCO-UHFFFAOYSA-N. Boiling Point: 277 °C; Melting Point: -31 °C; Density: 0.857-0.864(d20/4).

Identification

CAS Registry Number	1117-55-1
PubChem CID	14228
Molecular formula	C14H28O2
Molecular weight	228.21 g/mol
IUPAC name	hexyl octanoate
InChIKey	PBGWNXWNCSSXCO-UHFFFAOYSA-N
UNII (FDA)	GU3S7YK802
ChEBI ID	CHEBI:87490
FEMA number	2575
JECFA number	175

Computed Descriptors

Molecular Weight	228.37
XLogP3	5.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	12
Exact Mass	228.208930132
Monoisotopic Mass	228.208930132
Topological Polar Surface Area	26.3
Heavy Atom Count	16
Formal Charge	0

Physical & Chemical Properties

Boiling Point	277 °C
Melting Point	-31 °C
Density	0.857-0.864(d20/4)
Refractive Index	1.428-1.433

Physical description & handling notes

• Liquid
• colorless liquid with a fresh vegetable, fruity odour
• soluble in alcohol; insoluble in water
• (in ethanol)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Green, Herb, Oil No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	100% (283 / 283)

GHS Hazard Classification

GHS notification summary	100% (283 / 283)

Documented Uses

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

Synonyms

Hexyl octanoate; Hexyl caprylate; n-Hexyl caprylate; OCTANOIC ACID, HEXYL ESTER; Hexyl octylate; FEMA No. 2575; Hexyl octanoate (natural); DTXSID8047636; FEMA 2575; Caproyl caprylate; EINECS 214-247-9; UNII-GU3S7YK802; BRN 1769635; GU3S7YK802; AI3-33727; N-HEXYL-N-OCTANOATE

Frequently Asked Questions

What are the CAS number and molecular formula of HEXYL OCTANOATE?

CAS 1117-55-1; molecular formula C14H28O2; molecular weight 228.21 g/mol.

What other names is HEXYL OCTANOATE known by?

Hexyl octanoate, Hexyl caprylate, n-Hexyl caprylate, OCTANOIC ACID, HEXYL ESTER, Hexyl octylate, FEMA No. 2575.

What is the regulatory status of HEXYL OCTANOATE?

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

Is HEXYL OCTANOATE classified as hazardous?

100% of GHS notifications report no hazard classification (283 of 283).

What are the key physical properties of HEXYL OCTANOATE?

Boiling Point: 277 °C; Melting Point: -31 °C; Density: 0.857-0.864(d20/4); Refractive Index: 1.428-1.433.

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.