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

• ChemBase ID: 150219
• 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+/m1/s1
• InChIKey: CRPUJAZIXJMDBK-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
• IUPAC Traditional name: (-)-camphene
• Synonyms: (1S)-2,2-Dimethyl-3-methylenebicyclo[2.2.1]heptane; (-)-Camphene

Database IDs

• CAS Number: 5794-04-7
• EC Number: 227-337-8
• MDL Number: MFCD00064161
• Beilstein Number: 2204256
• PubChem SID: 24858793; 162244380; 24852752
• PubChem CID: 440966

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: 33-38 °C; 36-38 °C(lit.)
• Boiling Point: 157.5-158.5 °C(lit.)
• Flash Point: 34 °C; 93.2 °F
• Density: 0.84 g/mL at 25 °C(lit.)
• Optical Rotation: [α]20/D -39±4°, c = 4% in ethanol; [α]20/D -48°, c = 4 in ethanol; [α]25/D -35 to -43°, c = 4 in ethanol

Safety Information

• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 10
• 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; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: ≥90% (sum of camphene and fenchene, GC); 75% (90% as camphene and fenchene)
• Grade: technical; technical grade
• Impurities: ~15% fenchene
• Empirical Formula (Hill Notation): C10H16

DETAILS

Sigma Aldrich - 310425

Packaging
25 g in glass bottle