(3R)-3,7-dimethylocta-1,6-diene

• ChemBase ID: 152053
• Molecular Formular: C10H18
• Molecular Mass: 138.24992
• Monoisotopic Mass: 138.14085058
• SMILES: C[C@H](CCC=C(C)C)C=C
• Canonical SMILES: C=C[C@@H](CCC=C(C)C)C
• InChI: InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3/t10-/m0/s1
• InChIKey: FUDNBFMOXDUIIE-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3,7-dimethylocta-1,6-diene
• IUPAC Traditional name: (3R)-3,7-dimethylocta-1,6-diene
• Synonyms: (R)-(-)-3,7-Dimethyl-1,6-octadiene; (-)-β-Citronellene; (R)-(-)-3,7-二甲基-1,6-辛二烯; (-)-β-香茅烯

Database IDs

• CAS Number: 10281-56-8
• MDL Number: MFCD00066513
• Beilstein Number: 1719875
• PubChem SID: 24856604; 162246198
• PubChem CID: 10997105

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8847458
• LogD (pH = 7.4): 3.8847458
• Log P: 3.8847458
• Molar Refractivity: 48.6015 cm^3
• Polarizability: 18.763096 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: ~155 °C(lit.)
• Flash Point: 100.4 °F; 38 °C
• Density: 0.761 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.439
• Optical Rotation: [α]20/D -7.0±2°, neat

Safety Information

• UN Number: 2319
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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: ≥90% (sum of enantiomers, GC)
• Grade: technical
• Empirical Formula (Hill Notation): C10H18

DETAILS

Sigma Aldrich - 27477

Packaging
100 mL in glass bottle