1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene

• ChemBase ID: 152467
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC1=CCC(C=CCC(=C)CCC1)(C)C
• Canonical SMILES: C=C1CCCC(=CCC(C=CC1)(C)C)C
• InChI: InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3
• InChIKey: HAVYZKHVTLAPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
• IUPAC Traditional name: β-humulen
• Synonyms: trans,trans-8-Methylene-1,4,4-trimethyl-1,5-cycloundecadiene; β-Humulene; 反,反-8-亚甲基-1,4,4-三甲基-1,5-环十一烷二烯; β-律草烯

Database IDs

• CAS Number: 116-04-1
• Beilstein Number: 3238625
• PubChem SID: 24878177; 162246612
• PubChem CID: 24798692

CALCULATED PROPERTIES

• 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
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9362125
• LogD (pH = 7.4): 4.9362125
• Log P: 4.9362125

PROPERTIES

Physical Property

• Flash Point: 194 °F; 90 °C
• Density: 0.89 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.504

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: ≥90% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C15H24

DETAILS

Sigma Aldrich - 53676

Packaging
100 mg in glass bottle