β-紫罗兰酮

Description

Beta-Ionone is identified by CAS 79-77-6, molecular formula C13H20O and molecular weight 192.15 g/mol. UNII A7NRR1HLH6; ChEBI 32325; InChIKey PSQYTAPXSHCGMF-BQYQJAHWSA-N. Boiling Point: 284 °F at 18 mmHg (NTP, 1992); Boiling Point: 271 °C at 760 mm Hg; Boiling Point: 266.00 to 269.00 °C. @ 760.00 mm Hg.

Identification

CAS Registry Number	79-77-6
PubChem CID	638014
Molecular formula	C13H20O
Molecular weight	192.15 g/mol
IUPAC name	(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
InChIKey	PSQYTAPXSHCGMF-BQYQJAHWSA-N
UNII (FDA)	A7NRR1HLH6
ChEBI ID	CHEBI:32325
FEMA number	2595
JECFA number	389

Computed Descriptors

Molecular Weight	192.30
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	192.151415257
Monoisotopic Mass	192.151415257
Topological Polar Surface Area	17.1
Heavy Atom Count	14
Formal Charge	0

Physical & Chemical Properties

Boiling Point	284 °F at 18 mmHg (NTP, 1992)
Boiling Point	271 °C at 760 mm Hg
Boiling Point	266.00 to 269.00 °C. @ 760.00 mm Hg
Boiling Point	239 °C
Melting Point	-35 °C
Flash Point	> 113 °C (> 235 °F) - closed cup
Solubility	In water, 169 mg/L at 25 °C
Density	0.9461 at 20/4 °C
Density	0.940-0.947
Vapor Pressure	0.054 mm Hg at 25 °C

Physical description & handling notes

• Beta-ionone is a colorless to light yellow liquid with an odor of cedar wood. In very dilute alcoholic solution the odor resembles odor of violets. Used in perfumery.
• Liquid; CBI
• colourless to pale-yellow liquid with a warm, woody, dry odour
• Colorless to pale, straw-colored liquid
• Warm woody, dry, and fruity odor
• Odor reminiscent of cedar wood; violet-like upon dilution

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Floral, Violet beta-CYCLOCITRYLIDENEACETONE
GHS notification summary	2.2% (40 / 1855)

GHS Hazard Classification

GHS notification summary	2.2% (40 / 1855)
Reported hazard statements	H411 (97.8%), H401, H315, H317

Documented Uses

• Fragrance ingredient in perfumery, in cosmetics and personal care products, in household cleaners and detergents. Flavoring agent in beverages, baked goods, and candies. /Ionone/
• beta-Ionone is of use, not only in perfumery, but also as a key intermediate in the synthesis of Vitamins A, E, and K.
• Table: Reported uses (ppm): (Flavor and Extract Manufacturers' Association, 1994) [Table#8263]
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Information on 88 consumer products that contain Beta-Ionone in the following categories is provided:

Synonyms

BETA-IONONE; (E)-beta-Ionone; trans-beta-Ionone; (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one; (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one; 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one; FEMA No. 2595; DTXSID4021769; A7NRR1HLH6; (E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one; 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-; NSC-46137; NSC-402758; DTXCID901769; CHEBI:32325; [E]-4-[2,6,6-trimethyl-1-cyclohexen-1-yl]-3-buten-2-one

Frequently Asked Questions

What are the CAS number and molecular formula of Beta-Ionone?

CAS 79-77-6; molecular formula C13H20O; molecular weight 192.15 g/mol.

What other names is Beta-Ionone known by?

BETA-IONONE, (E)-beta-Ionone, trans-beta-Ionone, (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one, (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one, 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one.

What is the regulatory status of Beta-Ionone?

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

Is Beta-Ionone classified as hazardous?

2.2% of GHS notifications report no hazard classification (40 of 1855).

What are the key physical properties of Beta-Ionone?

Boiling Point: 284 °F at 18 mmHg (NTP, 1992); Boiling Point: 271 °C at 760 mm Hg; Boiling Point: 266.00 to 269.00 °C. @ 760.00 mm Hg; Boiling Point: 239 °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.