hexamethylbicyclo[2.2.0]hexa-2,5-diene

• ChemBase ID: 147522
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: CC1=C(C2(C1(C(=C2C)C)C)C)C
• Canonical SMILES: CC1=C(C)C2(C1(C)C(=C2C)C)C
• InChI: InChI=1S/C12H18/c1-7-8(2)12(6)10(4)9(3)11(7,12)5/h1-6H3
• InChIKey: RVNQQZMIWZPGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexamethylbicyclo[2.2.0]hexa-2,5-diene
• IUPAC Traditional name: hexamethylbicyclo[2.2.0]hexa-2,5-diene
• Synonyms: 1,2,3,4,5,6-Hexamethylbicyclo[2.2.0]hexa-2,5-diene; Hexamethyldewarbenzene; 1,2,3,4,5,6-六甲基双环[2.2.0]己-2,5-二烯; 六甲基杜瓦苯

Database IDs

• CAS Number: 7641-77-2
• EC Number: 231-576-3
• MDL Number: MFCD00001337
• PubChem SID: 162241710; 24848292
• PubChem CID: 24278

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.738283
• LogD (pH = 7.4): 2.738283
• Log P: 2.738283
• Molar Refractivity: 54.0104 cm^3
• Polarizability: 20.959318 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 7 °C(lit.)
• Boiling Point: 60 °C/20 mmHg(lit.)
• Flash Point: 35 °C; 95 °F
• Density: 0.803 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.448(lit.)

Safety Information

• RTECS: DT7320000
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-33-36/37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H18

DETAILS

Sigma Aldrich - 136697

Packaging
1 g in ampule