methylidenecyclohexane

• ChemBase ID: 128363
• Molecular Formular: C7H12
• Molecular Mass: 96.17018
• Monoisotopic Mass: 96.09390038
• SMILES: C=C1CCCCC1
• Canonical SMILES: C=C1CCCCC1
• InChI: InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h1-6H2
• InChIKey: YULMNMJFAZWLLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methylidenecyclohexane
• IUPAC Traditional name: methylenecyclohexane
• Synonyms: Methylenecyclohexane; Methylenecyclohexane; 亚甲基环己烷

Database IDs

• CAS Number: 1192-37-6
• EC Number: 214-752-4
• MDL Number: MFCD00001661
• Beilstein Number: 773760
• PubChem SID: 162222671; 24846870
• PubChem CID: 14502
• Chemspider ID: 13846
• Wikipedia Title: Methylenecyclohexane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6067853
• LogD (pH = 7.4): 2.6067853
• Log P: 2.6067853
• Molar Refractivity: 31.9321 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: 102-103 °C(lit.)
• Flash Point: -2 °C; 28.4 °F
• Density: 0.8 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.449(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-65
• Safety Statements: 16-23-24/25-62
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304
• GHS Precautionary statements: P210-P301 + P310-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
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: C6H10(=CH2)

DETAILS

Sigma Aldrich - 111015

Packaging
1, 5 g in ampule