methylidenecyclobutane

• ChemBase ID: 149181
• Molecular Formular: C5H8
• Molecular Mass: 68.11702
• Monoisotopic Mass: 68.06260026
• SMILES: C=C1CCC1
• Canonical SMILES: C=C1CCC1
• InChI: InChI=1S/C5H8/c1-5-3-2-4-5/h1-4H2
• InChIKey: QIRVGKYPAOQVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methylidenecyclobutane
• IUPAC Traditional name: cyclobutane, methylene-
• Synonyms: Methylenecyclobutane; methylidenecyclobutane; 亚甲基环丁烷

Database IDs

• CAS Number: 1120-56-5
• EC Number: 214-313-7
• MDL Number: MFCD00001335
• PubChem SID: 162243349; 24896924
• PubChem CID: 14262

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7176479
• LogD (pH = 7.4): 1.7176479
• Log P: 1.7176479
• Molar Refractivity: 22.7301 cm^3
• Polarizability: 9.006579 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 42 °C/749 mmHg(lit.)
• Flash Point: -29.2 °F; -34 °C
• Density: 0.736 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.42(lit.)
• Vapor Pressure: 6.57 psi ( 20 °C)
• Hydrophobicity(logP): 2.271

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3295 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 96%
• Linear Formula: C4H6(=CH2)

DETAILS

Sigma Aldrich - M45008

Packaging
1, 5 g in ampule