2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde

• ChemBase ID: 151257
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: CC1=C(C(CCC1)(C)C)C=O
• Canonical SMILES: O=CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
• InChIKey: MOQGCGNUWBPGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde
• IUPAC Traditional name: β-cyclocitral
• Synonyms: 2,6,6-Trimethyl-1-cyclohexene-1-carboxaldehyde; β-Cyclocitral; beta-Cyclocitral; Pentadeuterio-β-cyclocitral; 1-Formyl-2,6,6-trimethyl-1-cyclohexene; 2,6,6-Trimethyl-1-cyclohexenecarboxaldehyde; β-Cyclocitral, Technical Grade; 2,6,6-三甲基-1-环己烯-1-羧醛; β-环柠檬醛; ±-环柠檬醛

Database IDs

• CAS Number: 432-25-7
• EC Number: 207-081-3
• MDL Number: MFCD00079078
• PubChem SID: 24901823; 162245413
• PubChem CID: 9895
• FEMA ID: 3639
• Council of Europe Number: 10326
• Flavis Number: 5.121

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4123554
• LogD (pH = 7.4): 2.4123554
• Log P: 2.4123554
• Molar Refractivity: 47.1021 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil
• Boiling Point: 62-63 °C/3 mmHg(lit.); 62-63°C/3mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.943 g/mL at 25 °C(lit.); 0.944
• Refractive Index: 1.4980; n20/D 1.497(lit.)
• Organoleptic: minty; green; fruity

Safety Information

• Storage Condition: Amber Vial, Refrigerator, Under Inert Atmosphere
• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90%; 90+%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C10H16O

DETAILS

Sigma Aldrich - W363928

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle