(1R,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

• ChemBase ID: 158176
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC1([C@@H]2CCC(=C)[C@H]1C2)C
• Canonical SMILES: C=C1CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1
• InChIKey: WTARULDDTDQWMU-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
• IUPAC Traditional name: (+)-β-pinene
• Synonyms: (1R,5R)-2(10)-Pinene; (1R,5R)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane; (+)-β-Pinene; (1R,5R)-2(10)-蒎烯; (1R,5R)-6,6-二甲基-2-亚甲基双环[3.1.1]庚烷; (+)-β-蒎烯

Database IDs

• CAS Number: 19902-08-0
• MDL Number: MFCD00151105
• Beilstein Number: 3587586
• PubChem SID: 24887564; 162252312
• PubChem CID: 10290825

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

• Boiling Point: 164-165 °C(lit.)
• Flash Point: 36 °C; 96.8 °F
• Density: 0.872 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478; n20/D 1.478(lit.)
• Optical Rotation: [α]20/D +22±1°, neat

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2319
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2319 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (sum of enantiomers, GC)
• Grade: analytical standard, for terpene analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H16