(1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

• ChemBase ID: 135686
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC1([C@@H]2CC[C@@H](C2)C1=C)C
• Canonical SMILES: C=C1[C@H]2CC[C@@H](C1(C)C)C2
• InChI: InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1
• InChIKey: CRPUJAZIXJMDBK-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
• IUPAC Traditional name: (+)-camphene
• Synonyms: Camphene; (1R)-2,2-Dimethyl-3-methylenebicyclo[2.2.1]heptane; (+)-Camphene; 莰烯; (1R)-2,2-二甲基-3-亚甲基二环[2.2.1]庚烷; (+)-莰烯

Database IDs

• CAS Number: 5794-03-6; 79-92-5
• EC Number: 227-336-2; 201-234-8
• MDL Number: MFCD00066603; MFCD00003756
• PubChem SID: 24867879; 24900941; 24900940; 24892554; 162229959; 24869106
• PubChem CID: 92221
• FEMA ID: 2229
• Council of Europe Number: 2227
• Flavis Number: 1.009

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.859595
• LogD (pH = 7.4): 2.859595
• Log P: 2.859595
• Molar Refractivity: 43.6498 cm^3
• Polarizability: 17.495043 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-50 °C(lit.); 48-52 °C(lit.)
• Boiling Point: 159-160 °C(lit.)
• Flash Point: 104 °F; 34 °C; 40 °C; 93.2 °F
• Density: 0.839 g/mL at 25 °C(lit.); 0.85 g/mL at 25 °C(lit.)
• Optical Rotation: [α]20/D +16°, c = 4 in ethanol; [α]21/D +12.6°, c = 4 in ethanol
• Organoleptic: vanilla

Safety Information

• RTECS: EX1055000
• European Hazard Symbols: Flammable (F)
• UN Number: 1325
• German water hazard class: 2; 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥90%; ≥95%; 80%; 95%
• Grade: analytical standard; Kosher; NI; technical grade
• Packaging: ampule of 1000 mg
• Impurities: 10% tricyclene
• Empirical Formula (Hill Notation): C10H16

DETAILS

Sigma Aldrich - C301

Packaging
100 g in glass bottle

Sigma Aldrich - 456055

Packaging
1 kg in glass bottle
25 g in glass bottle

Sigma Aldrich - W222909

Biochem/physiol Actions
Taste at 100 ppm
Other Notes
Natural occurrence: Carrot, dill, fennel, tarragon, marjoram, thyme, nutmeg, parsley and pepper.
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in steel drum