辛酸甲酯;天然 辛酸甲酯

Description

METHYL CAPRYLATE is identified by CAS 111-11-5, molecular formula C9H18O2 and molecular weight 158.13 g/mol. UNII 7MO740X6QL; ChEBI 87432; InChIKey JGHZJRVDZXSNKQ-UHFFFAOYSA-N. Boiling Point: 192.9 °C @ 760 mm Hg; Boiling Point: 194.00 to 195.00 °C. @ 760.00 mm Hg; Boiling Point: 194-195 °C.

Identification

CAS Registry Number	111-11-5
PubChem CID	8091
Molecular formula	C9H18O2
Molecular weight	158.13 g/mol
IUPAC name	methyl octanoate
InChIKey	JGHZJRVDZXSNKQ-UHFFFAOYSA-N
UNII (FDA)	7MO740X6QL
ChEBI ID	CHEBI:87432
FEMA number	2728
JECFA number	173

Computed Descriptors

Molecular Weight	158.24
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	158.130679813
Monoisotopic Mass	158.130679813
Topological Polar Surface Area	26.3
Heavy Atom Count	11
Formal Charge	0

Physical & Chemical Properties

Boiling Point	192.9 °C @ 760 mm Hg
Boiling Point	194.00 to 195.00 °C. @ 760.00 mm Hg
Boiling Point	194-195 °C
Melting Point	-40 °C
Solubility	In water, 64.4 mg/l @ 20 °C
Solubility	0.0644 mg/mL at 20 °C
Density	0.8775 @ 20 °C/4 °C
Density	0.875-0.890
Refractive Index	1.413-1.422
Formulations/Preparations	Grades: technical; 99.8%

Physical description & handling notes

• Methyl octanoate appears as a colorless liquid. Insoluble in water and about the same density as water. Used to make other chemicals.
• Liquid
• Colorless liquid with a strong fruity odor like oranges; [HSDB]
• colourless to pale yellow, oily liquid with a winey, fruity, orange odour
• COLORLESS, OILY LIQUID
• POWERFUL, WINEY, FRUITY, AND ORANGE-LIKE ODOR

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Fruit, Orange, Wax, Wine No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	11.3% (206 / 1827)

GHS Hazard Classification

GHS notification summary	11.3% (206 / 1827)
Reported hazard statements	H317 (88%), H227

Documented Uses

• Used as a flavoring ingredient and as an intermediate for caprylic acid detergents, emulsifiers, wetting agents, stabilizers, plasticizers, resins, lubricants, alkanolamides, fatty alcohols, and acids; [HSDB]
• Intermediate for caprylic acid detergents, emulsifiers, wetting agents, stabilizers, plasticizers, resins, lubricants; flavoring
• CHEM INT-EG, FOR ALKANOLAMIDES, FATTY ALCOHOLS & ACIDS
• FLAVORING AGENT, EG, IN CANDY & BAKED GOODS
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index

Synonyms

Methyl octanoate; 111-11-5; Methyl caprylate; Caprylic acid methyl ester; Methyl n-octanoate; Octanoic acid methyl ester; OCTANOIC ACID, METHYL ESTER; Uniphat A20; Methyl octylate; FEMA No. 2728; DTXSID2026864; formyl octanoate; 7MO740X6QL; DTXCID606864; CHEBI:87432; NSC-3710

Frequently Asked Questions

What are the CAS number and molecular formula of METHYL CAPRYLATE?

CAS 111-11-5; molecular formula C9H18O2; molecular weight 158.13 g/mol.

What other names is METHYL CAPRYLATE known by?

Methyl octanoate, 111-11-5, Methyl caprylate, Caprylic acid methyl ester, Methyl n-octanoate, Octanoic acid methyl ester.

What is the regulatory status of METHYL CAPRYLATE?

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

Is METHYL CAPRYLATE classified as hazardous?

11.3% of GHS notifications report no hazard classification (206 of 1827).

What are the key physical properties of METHYL CAPRYLATE?

Boiling Point: 192.9 °C @ 760 mm Hg; Boiling Point: 194.00 to 195.00 °C. @ 760.00 mm Hg; Boiling Point: 194-195 °C; Melting Point: -40 °C.

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.