alpha-Irone

HCID 5371002

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Basic information

CAS: 1335-94-0
Standard SMILES: CC(=O)/C=C/C1C(C)=CCC(C)C1(C)C
InChIKey: JZQOJFLIJNRDHK-CMDGGOBGSA-N
Molecular formula: C14H22O
Average molar mass: 206.32 g/mol
Monoisotopic mass: 206.16706532

Names & identifiers

Preferred name: alpha-Irone
IUPAC: (E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one

Names & synonyms

alpha-Irone79-69-6Methyl alpha-ionone6-Methyl-alpha-ionone4-(2,5,6,6-Tetramethylcyclohex-2-enyl)but-3-en-2-oneFEMA No. 25974-(2,5,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-oneDTXSID4047042CHEBI:10284DTXCID10196549(3E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-oneO3M0L879K6

Show more names

RefChem:915528201-219-66-MethyliononeIrone4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-onealpha-Ironalpha-Ionone, methyl-6-Methyl ionone

Database identifiers

CAS: 1335-94-0、79-69-6
PubChem CID: 5371002
DTXSID: DTXSID4047042
ChEMBL: CHEMBL3183603
ChEBI: CHEBI:10284
EC Number: 201-219-6
Nikkaji: J4.239K

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 307

Experimental & physicochemical properties

Density0.932-0.939

Solubility · 2 items

110 mg/L @ 20 °C (exp)

1 ml in 4 ml 70% alcohol (in ethanol)

Boiling Point · 2 items

110.00 to 112.00 °C. @ 3.00 mm Hg

110 -112 °C (3.2 mm Hg)

Melting Point< 25 °C

Refractive Index1.497-1.503

Physical Description · 2 items

Solid

colourless to pale yellow liquid

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 78.5% (1323 of 1686) of all reports.

H412 (17.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1686 reports by companies from 6 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1323 of 1686 reports by companies.；There are 5 notifications provided by 363 of 1686 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Warning

Hazard information

Regulatory Information · 5 items

Chemical: 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-

Chemical: Irone

Regulation (EC) No 1831/2003 (amended)

Status: Active Update: 09-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19700

3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety Information · 2 items

IMAP assessments - Ionones: Human health tier II assessment；Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and Categories · 3 items

Aquatic Chronic 3 (17.7%)

Skin irritation - category 2；Skin sensitisation - category 1