1-methylcyclohex-1-ene

• ChemBase ID: 91437
• Molecular Formular: C7H12
• Molecular Mass: 96.17018
• Monoisotopic Mass: 96.09390038
• SMILES: CC1=CCCCC1
• Canonical SMILES: CC1=CCCCC1
• InChI: InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
• InChIKey: CTMHWPIWNRWQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclohex-1-ene
• IUPAC Traditional name: 1-methylcyclohexene
• Synonyms: 2,3,4,5-Tetrahydrotoluene; 1-Methyl-1-cyclohexene; 1-Methylcyclohex-1-ene; 2,3,4,5-四氢甲苯; 1-甲基-1-环己烯

Database IDs

• CAS Number: 591-49-1
• EC Number: 209-718-0
• MDL Number: MFCD00001548
• Beilstein Number: 1304483
• PubChem SID: 24847927; 24884685; 162078136
• PubChem CID: 11574

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5488515
• LogD (pH = 7.4): 2.5488515
• Log P: 2.5488515
• Molar Refractivity: 33.0046 cm^3
• Polarizability: 12.70021 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-112°C; 110-111 °C(lit.); 110-111°C
• Flash Point: -1°C(30°F); 24.8 °F; -4 °C; -4°C
• Density: 0.810; 0.811; 0.811 g/mL at 20 °C(lit.)
• Refractive Index: 1.4500; n20/D 1.45(lit.); n20/D 1.450
• Hydrophobicity(logP): 3.389

Safety Information

• Storage Warning: Highly Flammable/Harmful/Irritant
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38-65; 11-65
• Safety Statements: 16-26-36-62; 33-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304; H225-H304-H315-H319-H335
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P301 + P310-P305 + P351 + P338-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 2

Product Information

• Purity: ≥95% (GC); ≥99.0% (GC); 95%; 97%; tech. 75%
• Grade: puriss.; technical
• Linear Formula: C6H9CH3

DETAILS

Sigma Aldrich - 129801

Packaging
5, 25, 100 g in glass bottle