prop-2-en-1-ylcyclohexane

• ChemBase ID: 107666
• Molecular Formular: C9H16
• Molecular Mass: 124.22334
• Monoisotopic Mass: 124.12520051
• SMILES: C=CCC1CCCCC1
• Canonical SMILES: C=CCC1CCCCC1
• InChI: InChI=1S/C9H16/c1-2-6-9-7-4-3-5-8-9/h2,9H,1,3-8H2
• InChIKey: KVOZXXSUSRZIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-ylcyclohexane
• IUPAC Traditional name: allyl-cyclohexane
• Synonyms: ALLYLCYCLOHEXANE; Allylcyclohexane; 烯丙基环己烷

Database IDs

• CAS Number: 2114-42-3
• EC Number: 218-316-4
• MDL Number: MFCD00013769
• PubChem SID: 24884605; 162093572
• PubChem CID: 75027

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5395803
• LogD (pH = 7.4): 3.5395803
• Log P: 3.5395803
• Molar Refractivity: 41.4007 cm^3
• Polarizability: 16.394049 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148-149 °C/760 mmHg
• Flash Point: 29 °C; 84.2 °F
• Density: 0.803 g/mL at 25 °C
• Refractive Index: n20/D 1.450

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H318-H413
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C9H16

DETAILS

MP Biomedicals - 05204530

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 662844

Packaging
5, 25 g in glass bottle