(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene

• ChemBase ID: 130110
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C12=CCC[C@H]([C@@]1(C[C@H](C(=C)C)CC2)C)C
• Canonical SMILES: CC(=C)[C@@H]1CCC2=CCC[C@H]([C@@]2(C1)C)C
• InChI: InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1
• InChIKey: QEBNYNLSCGVZOH-NFAWXSAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
• IUPAC Traditional name: valencene
• Synonyms: (+)-Valencene; (3R,4aS,5R)-4a,5-Dimethyl-3-isopropenyl-1,2,3,4,4a,5,6,7-octahydronaphthalene; Valencene; (+)-Valencene; Valencene; (+)-瓦伦亚烯; (3R,4aS,5R)-4a,5-二甲基-3-异丙烯基-1,2,3,4,4a,5,6,7-八氢萘; 瓦伦西亚桔烯; (+)-瓦伦亚烯

Database IDs

• CAS Number: 4630-07-3
• EC Number: 225-047-6
• MDL Number: MFCD00075884
• Beilstein Number: 3539153
• PubChem SID: 24886774; 24901709; 162224395
• PubChem CID: 9855795
• CHEBI ID: 61700
• Chemspider ID: 8031495
• FEMA ID: 3443
• Unique Ingredient Identifier: 96H21P91IG
• Wikipedia Title: Valencene
• Council of Europe Number: 11030
• Flavis Number: 1.017

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: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123 °C at 11 mmHg; 274 °C(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 0.92 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.504(lit.)
• Optical Rotation: [α]20/D +100±25°, neat; [α]22/D +90°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥65%; ≥70%
• Grade: Halal; Kosher; natural; technical
• Biological Source: from oranges
• Empirical Formula (Hill Notation): C15H24

DETAILS

Sigma Aldrich - 75056

Packaging
10, 50 g in glass bottle

Sigma Aldrich - W344303

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle