2-(2,6,6-trimethylcyclohex-1-en-1-yl)acetaldehyde

• ChemBase ID: 144904
• Molecular Formular: C11H18O
• Molecular Mass: 166.26002
• Monoisotopic Mass: 166.1357652
• SMILES: CC1=C(C(CCC1)(C)C)CC=O
• Canonical SMILES: O=CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3
• InChIKey: VHTFHZGAMYUZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6,6-trimethylcyclohex-1-en-1-yl)acetaldehyde
• IUPAC Traditional name: 2-(2,6,6-trimethylcyclohex-1-en-1-yl)acetaldehyde
• Synonyms: β-Homocyclocitral; 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde; β-环高柠檬醛; 2,6,6-三甲基-1-环己烯基乙醛

Database IDs

• CAS Number: 472-66-2
• EC Number: 207-454-0
• MDL Number: MFCD00012057
• PubChem SID: 24901723; 162239116; 24856029
• PubChem CID: 61124
• FEMA ID: 3474
• Council of Europe Number: 10338
• Flavis Number: 5.112

CALCULATED PROPERTIES

• Acid pKa: 15.815486
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3449898
• LogD (pH = 7.4): 2.3449898
• Log P: 2.3449898
• Molar Refractivity: 51.6513 cm^3
• Polarizability: 20.105305 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58-59 °C/0.4 mmHg(lit.)
• Flash Point: 190.4 °F; 88 °C
• Density: 0.941 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.485(lit.)
• Organoleptic: beef

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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: ≥75%; 80%
• Grade: Halal; NI; technical grade
• Impurities: 5-20% β-cyclocitral
• Empirical Formula (Hill Notation): C11H18O

DETAILS

Sigma Aldrich - 264679

Other Notes
Contains β-cyclocitral
Packaging
1, 5 g in glass bottle

Sigma Aldrich - W347418

Packaging
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle