α-iso-Methylionone

Description

α-iso-Methylionone is identified by CAS 127-51-5, molecular formula C14H22O and molecular weight 206.17 g/mol. UNII 9XP4LC555B; ChEBI 179835; InChIKey JRJBVWJSTHECJK-PKNBQFBNSA-N. Boiling Point: 76.00 °C. @ 0.30 mm Hg; Boiling Point: 238 °C; Density: 0.925-0.934.

Identification

CAS Registry Number	127-51-5
PubChem CID	5372174
Molecular formula	C14H22O
Molecular weight	206.17 g/mol
IUPAC name	(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
InChIKey	JRJBVWJSTHECJK-PKNBQFBNSA-N
UNII (FDA)	9XP4LC555B
ChEBI ID	CHEBI:179835
FEMA number	2714
JECFA number	404

Computed Descriptors

Molecular Weight	206.32
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	206.167065321
Monoisotopic Mass	206.167065321
Topological Polar Surface Area	17.1
Heavy Atom Count	15
Formal Charge	0

Physical & Chemical Properties

Boiling Point	76.00 °C. @ 0.30 mm Hg
Boiling Point	238 °C
Density	0.925-0.934
LogP	4.315
Refractive Index	1.498-1.503

Physical description & handling notes

• CBI; Liquid; Dry Powder; Liquid
• clear, colourless to yellowish liquid
• (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 Floral No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	1.9% (37 / 1992)

GHS Hazard Classification

GHS notification summary	1.9% (37 / 1992)
Reported hazard statements	H315 (78.1%), H317 (88.6%), H319 (70.7%), H411 (87.7%), H412 (10.2%), H400, H410

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Cosmetics product ingredient: 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (ALPHA-ISOMETHYL IONONE; Methyl ionones)
• Alpha-isomethyl ionone is a fragrance allergen. Fragrance allergens are hazardous only to individuals who suffer from fragrance allergies. The Cosmetic Fragrance and Flavor Ingredient Right to Know Act of 2020 requires fragrance allergens included in Annex III of the EU Cosmetics Regulation No. 1223/2009 be reported to the California Department of Public Health. Fragrance allergens are only required to be reported if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per
• For more information, you can visit the fragrance allergens webpage on the California Safe Cosmetics Program website:

Synonyms

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one; (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one; RefChem:1068240; 204-846-3; Alpha-isomethylionone; 127-51-5; Cetone alpha; Isomethyl-alpha-ionone; alpha-iso-Methylionone; Isonaline 70; (E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one; alpha-isomethyl ionone; 3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one; FEMA No. 2714; Isomethylionone, alpha-; .alpha.-Cetone

Frequently Asked Questions

What are the CAS number and molecular formula of α-iso-Methylionone?

CAS 127-51-5; molecular formula C14H22O; molecular weight 206.17 g/mol.

What other names is α-iso-Methylionone known by?

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one, RefChem:1068240, 204-846-3, Alpha-isomethylionone, 127-51-5.

What is the regulatory status of α-iso-Methylionone?

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

Is α-iso-Methylionone classified as hazardous?

1.9% of GHS notifications report no hazard classification (37 of 1992).

What are the key physical properties of α-iso-Methylionone?

Boiling Point: 76.00 °C. @ 0.30 mm Hg; Boiling Point: 238 °C; Density: 0.925-0.934; LogP: 4.315.

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.