2,6,6,9-tetramethylcycloundeca-1,4,8-triene

• ChemBase ID: 104842
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC1=CCC(C)(C)C=CCC(=CCC1)C
• Canonical SMILES: CC1=CCC(C)(C)C=CCC(=CCC1)C
• InChI: InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3
• InChIKey: FAMPSKZZVDUYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,6,9-tetramethylcycloundeca-1,4,8-triene
• IUPAC Traditional name: α-humulen
• Synonyms: alpha-Humulene; α-Caryophyllene; trans,trans,trans-2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene; α-Humulene; α-Caryophyllene; α-HUMULENE; α-丁子香烯; 反,反,反-2,6,6,9-四甲基-1,4,8-环十一烷三烯; α-律草烯

Database IDs

• CAS Number: 6753-98-6
• EC Number: 229-816-7
• MDL Number: MFCD00042689
• Beilstein Number: 3240075
• PubChem SID: 162092181; 24878176
• PubChem CID: 57448905

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.878279
• LogD (pH = 7.4): 4.878279
• Log P: 4.878279
• Molar Refractivity: 71.5485 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

• Boiling Point: 166-168 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 0.889 g/mL at 20 °C(lit.); 0.90 g/ml
• Refractive Index: n20/D 1.503(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: GZ4817500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• 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: ≥96.0% (GC)
• Empirical Formula (Hill Notation): C15H24

DETAILS

MP Biomedicals - 02157391

1 ml = approx. 0.90 g

Sigma Aldrich - 53675

Packaging
1, 5 mL in glass bottle
Protocols & Applications
Hops (Humulus lupulus) Plant Profile: bioactives, mechanism of action, references