cycloheptene

• ChemBase ID: 107571
• Molecular Formular: C7H12
• Molecular Mass: 96.17018
• Monoisotopic Mass: 96.09390038
• SMILES: C1CCC=CCC1
• Canonical SMILES: C1CCC=CCC1
• InChI: InChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2
• InChIKey: ZXIJMRYMVAMXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cycloheptene
• IUPAC Traditional name: cycloheptene
• Synonyms: cis-Cycloheptene; Cycloheptene; Cycloheptene; CYCLOHEPTENE, PURE; 环庚烯

Database IDs

• CAS Number: 628-92-2
• EC Number: 211-060-4
• MDL Number: MFCD00004156
• Beilstein Number: 1900884
• PubChem SID: 162095097; 24848512
• PubChem CID: 12363
• Chemspider ID: 11857
• Wikipedia Title: Cycloheptene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.750059
• LogD (pH = 7.4): 2.750059
• Log P: 2.750059
• Molar Refractivity: 33.3236 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: 112-114.7 °C; 112-114.7 °C(lit.); 112-115°C
• Flash Point: 19.4 °F; -7 °C; -7°C(19°F)
• Density: 0.824 g/cm^3; 0.824 g/mL at 25 °C(lit.); 0.833
• Refractive Index: 1.458; n20/D 1.458(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2242; UN2242
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; R:10-36/37/38
• Safety Statements: 16-29-33; 33; S:16-20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2242 3/PG 2

Product Information

• Purity: 96%, stab. with 0.1% BHT; 97%
• Empirical Formula (Hill Notation): C7H12

DETAILS

MP Biomedicals - 05204214

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 141720

Packaging
5, 25 g in glass bottle