Methyl 2-octynoate

Description

Methyl 2-octynoate · CAS 111-12-6 · C9H14O2. UNII 0TTP6YT2T3. Boiling Point: 217.00 to 220.00 °C. @ 760.00 mm Hg; Boiling Point: 215-217 °C; Density: 0.919-0.924.

Identification

CAS Registry Number	111-12-6
PubChem CID	8092
Molecular formula	C9H14O2
IUPAC name	methyl oct-2-ynoate
UNII (FDA)	0TTP6YT2T3
FEMA number	2729
JECFA number	1357

Computed Descriptors

Molecular Weight	154.21
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	154.099379685
Monoisotopic Mass	154.099379685
Topological Polar Surface Area	26.3
Heavy Atom Count	11
Formal Charge	0

Physical & Chemical Properties

Boiling Point	217.00 to 220.00 °C. @ 760.00 mm Hg
Boiling Point	215-217 °C
Density	0.919-0.924
Refractive Index	1.443-1.449

Physical description & handling notes

• Colourless to slightly yellow liquid; Powerful, unpleasant odour. Violet like when diluted.
• Soluble in most fixed oils; Slightly soluble in propylene glycol; Insoluble in water, glycerin
• Soluble (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 No safety concern at current levels of intake when used as a flavouring agent

GHS Hazard Classification

Reported hazard statements	H302 (97.3%), H317 (97.4%)

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Cosmetics product ingredient: Methyl 2-Octynoate (Methyl Oct-2-ynoate; Methyl heptine carbonate)
• For more information, you can visit the fragrance allergens webpage on the California Safe Cosmetics Program website:
• Information on 36 consumer products that contain Methyl 2 -Octynoate in the following categories is provided:

Synonyms

Methyl 2-octynoate; 111-12-6; Methyl heptine carbonate; Folione; Methyl 2-octynate; 2-OCTYNOIC ACID, METHYL ESTER; Vert de violette, artificial; Methyl hept-1-yne-1-carboxylate; Methyl pentylacetylenecarboxylate; FEMA No. 2729; DTXSID9047093; 0TTP6YT2T3; NSC-72098; DTXCID7027093; RefChem:817769; 203-836-6

Frequently Asked Questions

What are the CAS number and molecular formula of Methyl 2-octynoate?

CAS 111-12-6; molecular formula C9H14O2; molecular weight — g/mol.

What other names is Methyl 2-octynoate known by?

Methyl 2-octynoate, 111-12-6, Methyl heptine carbonate, Folione, Methyl 2-octynate, 2-OCTYNOIC ACID, METHYL ESTER.

What is the regulatory status of Methyl 2-octynoate?

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

Is Methyl 2-octynoate classified as hazardous?

Hazard statements reported: H302, H317.

What are the key physical properties of Methyl 2-octynoate?

Boiling Point: 217.00 to 220.00 °C. @ 760.00 mm Hg; Boiling Point: 215-217 °C; Density: 0.919-0.924; Refractive Index: 1.443-1.449.

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.