4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one

• ChemBase ID: 145078
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: CC1=C(C(CCC1)(C)C)CCC(=O)C
• Canonical SMILES: CC(=O)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3
• InChIKey: QJJDNZGPQDGNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one
• IUPAC Traditional name: dihydro-β-ionone
• Synonyms: Dihydro-β-ionone; 二氢-β-紫罗兰酮

Database IDs

• CAS Number: 17283-81-7
• EC Number: 241-318-1
• MDL Number: MFCD00456730
• PubChem SID: 162239288; 24901816
• PubChem CID: 519382
• FEMA ID: 3626
• Council of Europe Number: 11060
• Flavis Number: 7.131

CALCULATED PROPERTIES

• Acid pKa: 19.595192
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2778
• LogD (pH = 7.4): 3.2778
• Log P: 3.2778
• Molar Refractivity: 60.7288 cm^3
• Polarizability: 23.797077 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 311 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.923 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.481(lit.)
• Organoleptic: woody

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38-51/53
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90%
• Empirical Formula (Hill Notation): C13H22O
• Classification: Rare Derivatives of Natural Compounds

DETAILS

Sigma Aldrich - W362603

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in poly drum