propa-1,2-dien-1-ylcyclohexane

• ChemBase ID: 141451
• Molecular Formular: C9H14
• Molecular Mass: 122.20746
• Monoisotopic Mass: 122.10955045
• SMILES: C=C=CC1CCCCC1
• Canonical SMILES: C=C=CC1CCCCC1
• InChI: InChI=1S/C9H14/c1-2-6-9-7-4-3-5-8-9/h6,9H,1,3-5,7-8H2
• InChIKey: CQHBBSICMXUMIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propa-1,2-dien-1-ylcyclohexane
• IUPAC Traditional name: propa-1,2-dien-1-ylcyclohexane
• Synonyms: (1,2-Propadienyl)cyclohexane; Cyclohexylallene; (1,2-丙二烯)环己烷; 环己基丙二醇

Database IDs

• CAS Number: 5664-17-5
• MDL Number: MFCD00190199
• PubChem SID: 162235685
• PubChem CID: 21873

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3319337
• LogD (pH = 7.4): 3.3319337
• Log P: 3.3319337
• Molar Refractivity: 41.0814 cm^3
• Polarizability: 15.838546 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56-57 °C/15 mmHg
• Flash Point: 37 °C; 98.6 °F
• Density: 0.839 g/mL at 25 °C
• Refractive Index: n20/D 1.483

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501
• 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 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H14

DETAILS

Sigma Aldrich - 694118

Packaging
1 g in glass bottle