1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene

• ChemBase ID: 139269
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC1=CCCC(=C)C=CC(CCC1)(C)C
• Canonical SMILES: C=C1CCC=C(C)CCCC(C=C1)(C)C
• InChI: InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3
• InChIKey: FNXUOGPQAOCFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene
• IUPAC Traditional name: gamma-humulene
• Synonyms: trans,trans-5-Methylene-1,8,8-trimethyl-1,6-cycloundecadiene; Isohumulene; γ-Humulene; 反,反-5-亚甲基-1,8,8-三甲基-1,6-环十一烷二烯; 异律草烯; γ-律草烯

Database IDs

• CAS Number: 26259-79-0
• Beilstein Number: 1943966
• PubChem SID: 162233517; 24878178
• PubChem CID: 24798696

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9362125
• LogD (pH = 7.4): 4.9362125
• Log P: 4.9362125
• Molar Refractivity: 70.476 cm^3
• Polarizability: 27.019737 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 194 °F; 90 °C
• Density: 0.9 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.515

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~85% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C15H24