(1R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

• ChemBase ID: 109829
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC1=CCCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1
• Canonical SMILES: CC1=CCCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C
• InChI: InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/t13-,14-/m1/s1
• InChIKey: NPNUFJAVOOONJE-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene; (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
• IUPAC Traditional name: (1R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene; isocaryophyllene
• Synonyms: β-CARYOPHYLLENE, TECH; (1R,9S)-8-Methylen-4,11,11-trimethylbicyclo[7.2.0]undec-4-ene; (-)-Isocaryophyllene; (-)-trans-Caryophyllene; trans-(1R,9S)-8-Methylene-4,11,11-trimethylbicyclo[7.2.0]undec-4-ene; β-Caryophyllene; β-Caryophyllenetrans-(1R,9S)-8-Methylene-4,11,11-trimethylbicyclo[7.2.0]undec-4-ene; Caryophyllene; (-)-trans-Caryophyllene; (1R,9S)-8-亚甲基-4,11,11-三甲基二环[7.2.0]十一-4-烯; (-)-异丁香烯; (-)-反式石竹烯; 反式-(1R,9S)-8-亚甲基-4,11,11-三甲基双环[7.2.0]十一碳-4-烯; β-石竹烯; β-石竹烯; 反式-(1R,9S)-8-亚甲基-4,11,11-三甲基二环[7.2.0]十一烷-4-烯; (-)-反式石竹烯

Database IDs

• CAS Number: 118-65-0; 87-44-5
• EC Number: 201-746-1; 204-267-6
• MDL Number: MFCD00135860; MFCD00075925
• Beilstein Number: 2044564; 2326962
• PubChem SID: 24900952; 162090499; 24893184; 24881170
• PubChem CID: 5281515; 5281522
• CHEBI ID: 10357
• CHEMBL: 445740
• Chemspider ID: 4444848
• FEMA ID: 2252
• Unique Ingredient Identifier: BHW853AU9H
• Wikipedia Title: Caryophyllene
• Council of Europe Number: 2618
• Flavis Number: 1.007

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5193095
• LogD (pH = 7.4): 4.5193095
• Log P: 4.5193095
• Molar Refractivity: 67.4524 cm^3
• Polarizability: 26.500362 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-130 °C/14 mmHg(lit.); 262-264 °C(lit.); 262-264 °F; 129-130 °C (14 mm Hg); 271-273 °C(lit.)
• Flash Point: 102 °C; 204.8 °F; 215 °F; 96 °C
• Density: 0.893 g/mL at 20 °C(lit.); 0.901 g/mL at 25 °C(lit.); 0.902 g/mL at 20 °C(lit.); 0.9052 g/cm^3
• Refractive Index: n20/D 1.496; n20/D 1.497(lit.); n20/D 1.5(lit.)
• Optical Rotation: [α]20/D -27±2°, neat; [α]23/D -7.5°, neat
• Organoleptic: woody; spicy

Safety Information

• RTECS: DT8400000
• German water hazard class: 1; 3
• Safety Statements: 23-24/25
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥80%; ≥98.0% (sum of enantiomers, GC)
• Grade: Halal; purum
• Empirical Formula (Hill Notation): C15H24

DETAILS

MP Biomedicals - 05212731

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W225207

Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
9, 20 kg in comp drum