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

• ChemBase ID: 107207
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: CC(=O)CCC1C(=CCCC1(C)C)C
• Canonical SMILES: CC(=O)CCC1C(=CCCC1(C)C)C
• InChI: InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3
• InChIKey: JHJCHCSUEGPIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
• IUPAC Traditional name: 4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
• Synonyms: DIHYDRO αDIONONE; 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butanone; 7,8-Dihydro-α-ionone; 4-(2,6,6-三甲基-2-环己烯-1-基)-2-丁酮; 7,8-二氢紫罗兰酮

Database IDs

• CAS Number: 31499-72-6
• EC Number: 250-657-4
• MDL Number: MFCD00036599
• Beilstein Number: 2088879
• PubChem SID: 162093427; 24844975
• PubChem CID: 35821

CALCULATED PROPERTIES

• Acid pKa: 19.551151
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.321458
• LogD (pH = 7.4): 3.321458
• Log P: 3.321458
• Molar Refractivity: 60.9954 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

• Boiling Point: 90 °C/0.1 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 0.922 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.477

Safety Information

• RTECS: EM0535000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90% (sum of isomers, GC)
• Grade: technical
• Empirical Formula (Hill Notation): C13H22O

DETAILS

MP Biomedicals - 05202923

MP Biomedicals Rare Chemical collection