2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate

• ChemBase ID: 146389
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CC1=CCC(CC1)C(C)(C)OC(=O)C
• Canonical SMILES: CC(=O)OC(C1CCC(=CC1)C)(C)C
• InChI: InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3
• InChIKey: IGODOXYLBBXFDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
• IUPAC Traditional name: α-terpinyl acetate
• Synonyms: alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanol acetate; alpha-Terpinyl acetate; (±)-α-Terpinyl acetate; Terpinyl acetate; (±)-α-Terpinyl acetate; (±)-2-(4-Methyl-3-cyclohexenyl)isopropyl acetate; α-乙酸松油酯; (±)-α-乙酸松油酯; 乙酸松油酯; (±)-α-乙酸松油酯; (±)-2-(4-甲基-3-环己烯基)乙酸异丙酯

Database IDs

• CAS Number: 80-26-2
• EC Number: 201-265-7
• MDL Number: MFCD00037155
• Beilstein Number: 3198769
• PubChem SID: 162240586; 24888689; 24901447
• PubChem CID: 111037
• FEMA ID: 3047
• Council of Europe Number: 205
• Flavis Number: 9.015

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.615423
• LogD (pH = 7.4): 2.615423
• Log P: 2.615423
• Molar Refractivity: 57.6134 cm^3
• Polarizability: 22.62521 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220 °C(lit.); 220°C
• Flash Point: 100 °C; 212 °F; 99°C(210°F)
• Density: 0.953 g/mL at 25 °C(lit.); 0.954
• Refractive Index: 1.464; n20/D 1.465(lit.)
• Organoleptic: spicy; herbaceous; citrus

Safety Information

• RTECS: OT0200000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• 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% (GC); ≥95%; tech. 90%
• Grade: Halal; Kosher; NI; technical
• Empirical Formula (Hill Notation): C12H20O2

DETAILS

Sigma Aldrich - 86487

Packaging
100 mL in glass bottle

Sigma Aldrich - W304700

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum