(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

• ChemBase ID: 85647
• Molecular Formular: C16H24O
• Molecular Mass: 232.36116
• Monoisotopic Mass: 232.18271539
• SMILES: O=C(/C=C/C1C(=CCCC1(C)C)C)CCC=C
• Canonical SMILES: C=CCCC(=O)/C=C/C1C(=CCCC1(C)C)C
• InChI: InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3
• InChIKey: FXCYGAGBPZQRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one; 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one
• IUPAC Traditional name: (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one; 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one
• Synonyms: Allyl-α-ionone; (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one; 1-(2,6,6-trimethylcyclohex-2-enyl)hepta-1,6-dien-3-one; ALLYL IONONE; α-烯丙基紫罗兰酮

Database IDs

• CAS Number: 79-78-7
• EC Number: 201-225-9
• MDL Number: MFCD00052729
• PubChem SID: 24900810; 162072763
• PubChem CID: 5365976
• FEMA ID: 2033
• Council of Europe Number: 2040
• Flavis Number: 7.061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6049666
• LogD (pH = 7.4): 4.6049666
• Log P: 4.6049666
• Molar Refractivity: 75.9617 cm^3
• Polarizability: 28.8686 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-104 °C/0.2 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.928 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.505(lit.)
• Organoleptic: woody; fruity; spicy; floral; meaty

Safety Information

• RTECS: MI5550000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥65%
• Grade: Halal; Kosher
• Impurities: 13% allyl β-ionone.
• Empirical Formula (Hill Notation): C16H24O
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05213396

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W203300

Packaging
Packaged in glass bottles