1-methyl-4-(propan-2-ylidene)cyclohex-1-ene

• ChemBase ID: 112126
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC1=CCC(=C(C)C)CC1
• Canonical SMILES: CC1=CCC(=C(C)C)CC1
• InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
• InChIKey: MOYAFQVGZZPNRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene
• IUPAC Traditional name: terpinolene
• Synonyms: α-TERPINOLENE; 4-Isopropylidene-1-methylcyclohexene; p-Meth-1-en-8-yl-formate; p-Menth-1,4(8)-diene; Terpinolene; 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene; 4-异亚丙基-1-甲基环己烯; 对薄荷-1,4(8)-双烯; 对薄荷-1-烯-8-基-甲酸酯; 萜品油烯

Database IDs

• CAS Number: 586-62-9
• EC Number: 209-578-0
• MDL Number: MFCD00049191
• Beilstein Number: 1851203
• PubChem SID: 24888687; 24901446; 24888688; 162098224
• PubChem CID: 11463
• FEMA ID: 3046
• Council of Europe Number: 2115
• Flavis Number: 1.005

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.118221
• LogD (pH = 7.4): 3.118221
• Log P: 3.118221
• Molar Refractivity: 47.2862 cm^3
• Polarizability: 18.013159 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 184-185 °C(lit.); 185°C
• Flash Point: 147.2 °F; 64 °C
• Density: 0.855 g/ml; 0.861 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.489(lit.); n20/D 1.490; n20/D 1.491
• Vapor Pressure: ~0.5 mmHg ( 20 °C)
• Vapor Density: ~4.7 (vs air)
• Hydrophobicity(logP): 4.352
• Organoleptic: plastic

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: WZ6870000
• European Hazard Symbols: Flammable (F); Nature polluting (N)
• UN Number: 2541; UN2541
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 50/53; R:10
• Safety Statements: 60-61; S:9-16-29
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2541 3/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥85% (GC); ≥90%; ≥95.0% (GC); 95%
• Grade: Halal; Kosher; NI; purum; technical
• Empirical Formula (Hill Notation): C10H16

DETAILS

Sigma Aldrich - W304603

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in steel drum

Sigma Aldrich - 86485

Packaging
100, 500 mL in glass bottle