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

• ChemBase ID: 157808
• 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-/m1/s1
• InChIKey: FUDNBFMOXDUIIE-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10281-55-7
• MDL Number: MFCD00042863
• Beilstein Number: 1719874
• PubChem SID: 24856602; 162251945
• PubChem CID: 10887985

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: 154-155 °C(lit.)
• Flash Point: 100.4 °F; 38 °C
• Density: 0.760 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.437
• Optical Rotation: [α]20/D +10±1°, neat

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi)
• UN Number: 2319
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 11-38-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H413
• 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): C10H18