7-methylocta-1,6-diene

• ChemBase ID: 138560
• Molecular Formular: C9H16
• Molecular Mass: 124.22334
• Monoisotopic Mass: 124.12520051
• SMILES: CC(=CCCCC=C)C
• Canonical SMILES: C=CCCCC=C(C)C
• InChI: InChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h4,8H,1,5-7H2,2-3H3
• InChIKey: UCKITPBQPGXDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methylocta-1,6-diene
• IUPAC Traditional name: 7-methylocta-1,6-diene
• Synonyms: 7-Methyl-1,6-octadiene; 7-甲基-1,6-辛二烯

Database IDs

• CAS Number: 42152-47-6
• EC Number: 404-210-7
• MDL Number: MFCD00055641
• PubChem SID: 24866255; 162232814
• PubChem CID: 557579

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5977268
• LogD (pH = 7.4): 3.5977268
• Log P: 3.5977268
• Molar Refractivity: 44.0529 cm^3
• Polarizability: 16.916939 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143-144 °C(lit.)
• Flash Point: 26 °C; 78.8 °F
• Density: 0.753 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.436(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3295
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS02; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H410
• GHS Precautionary statements: P273-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: 98%
• Linear Formula: (CH3)2C=CH(CH2)3CH=CH2