(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

• ChemBase ID: 145775
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC1=CC[C@H]2C[C@@H]1C2(C)C
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
• InChIKey: GRWFGVWFFZKLTI-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
• IUPAC Traditional name: α-pinene
• Synonyms: (-)-alpha-Pinene; (1S)-(-)-α-Pinene; (1S,5S)-2-Pinene; (1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene; (-)-α-Pinene; (1S)-(-)-α-蒎烯; (1S,5S)-2-蒎烯; (1S,5S)-2,6,6-三甲基双环[3.1.1]庚-2-烯; (-)-α-蒎烯

Database IDs

• CAS Number: 7785-26-4
• EC Number: 232-077-3
• MDL Number: MFCD00064145
• Beilstein Number: 1903790
• PubChem SID: 24887561; 162239977; 24858450; 24901384; 24856583; 24898554
• PubChem CID: 440968
• FEMA ID: 2902
• Council of Europe Number: 2112

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8016615
• LogD (pH = 7.4): 2.8016615
• Log P: 2.8016615
• Molar Refractivity: 44.7223 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: -64 °C(lit.)
• Boiling Point: 155-156 °C(lit.); 156-158 °C(lit.)
• Flash Point: 33 °C; 91.4 °F
• Auto Ignition Point: 491 °F
• Density: 0.855 g/mL at 25 °C; 0.857 g/mL at 25 °C; 0.858 g/mL at 20 °C(lit.); 0.874 g/mL at 25 °C
• Refractive Index: n20/D 1.465(lit.); n20/D 1.466
• Vapor Pressure: ~3 mmHg ( 20 °C)
• Vapor Density: 4.7 (vs air)
• Optical Rotation: [α]20/D -41°, neat; [α]20/D -47±2°, neat; [α]20/D -48±3°, neat; [α]20/D -50.0 to -46.0°, neat; [α]20/D -50.7°, neat; [α]20/D -50±2°, neat; [α]22/D -42°, neat
• Organoleptic: woody

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 2368
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38-43-50
• Safety Statements: 26-36/37-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H317-H319-H335-H410
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2368 3/PG 3
• Storage Temperature: 2-8°C
• Regulation Compliance: FCC; FDA 21 CFR (172.515); FDA 21 CFR (175.300); FDA 21 CFR (175.320)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.0%; ≥97.0% (GC); ≥98.0% (sum of enantiomers, GC); ≥99%; ≥99.0% (sum of enantiomers, GC); 98%; 99%
• Grade: analytical standard, for terpene analysis; Halal; Kosher; NI; puriss.; purum
• Optical Purity: ee: ≥81% (GLC); ee: ≥87% (GLC); ee: 97% (GLC)
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H16

DETAILS

Sigma Aldrich - 305715

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 274399

Packaging
25, 100 g in glass bottle

Sigma Aldrich - P45702

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - W290203

Packaging
1 kg in glass bottle
8 kg in steel drum
1 sample in glass bottle
20 kg in comp drum