3,7,7-trimethylbicyclo[4.1.0]hept-3-ene

• ChemBase ID: 142129
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC1=CCC2C(C1)C2(C)C
• Canonical SMILES: CC1=CCC2C(C1)C2(C)C
• InChI: InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
• InChIKey: BQOFWKZOCNGFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
• IUPAC Traditional name: monoterpenes
• Synonyms: δ3-Carene; 3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene; 3-Carene; δ3-蒈烯; 3,7,7-三甲基二环[4.1.0]庚-3-烯; 3-蒈烯

Database IDs

• CAS Number: 13466-78-9
• EC Number: 236-719-3
• MDL Number: MFCD00001315
• PubChem SID: 24901895; 162236360; 24847227
• PubChem CID: 26049
• FEMA ID: 3821
• Flavis Number: 1.029

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

• Boiling Point: 168-169 °C/705 mmHg(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 0.857 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.474(lit.)
• Optical Rotation: [α]20/D +15°, neat
• Organoleptic: lemon

Safety Information

• RTECS: FH8400000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 2319
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-43-50/53
• Safety Statements: 16-26-36/37-60-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H317-H410
• GHS Precautionary statements: P273-P280-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 2319 3/PG 3

Product Information

• Purity: 90%
• Impurities: 5% 2-carene
• Empirical Formula (Hill Notation): C10H16

DETAILS

Sigma Aldrich - 115576

Packaging
1 L in poly bottle
25 mL in poly bottle

Sigma Aldrich - W382108

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in steel drum