(3S)-3,7-dimethyloct-7-en-1-ol

• ChemBase ID: 129264
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: C[C@H](CCO)CCCC(=C)C
• Canonical SMILES: OCC[C@H](CCCC(=C)C)C
• InChI: InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3/t10-/m0/s1
• InChIKey: JGQFVRIQXUFPAH-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3,7-dimethyloct-7-en-1-ol
• IUPAC Traditional name: rhodinol
• Synonyms: (S)-(-)-α-Citronellol; 1-Citronellol; Rhodinol; L-Citronellol; Rhodinol; L-香茅醇; 玫瑰醇

Database IDs

• CAS Number: 141-25-3; 6812-78-8
• EC Number: 205-473-9
• MDL Number: MFCD00136043
• PubChem SID: 162223558; 24901430
• PubChem CID: 81263
• Chemspider ID: 73319
• FEMA ID: 2980
• Wikipedia Title: Rhodinol
• Council of Europe Number: 76

CALCULATED PROPERTIES

• Acid pKa: 17.109798
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.809989
• LogD (pH = 7.4): 2.809989
• Log P: 2.809989
• Molar Refractivity: 49.4136 cm^3
• Polarizability: 19.548393 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-70 °C/1.8 mmHg(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 0.865 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.469(lit.)
• Optical Rotation: [α]22/D -6°, neat
• Organoleptic: lemon; musty; oily; fruity; rose; sweet; wine-like; waxy

Safety Information

• RTECS: RH3410000
• German water hazard class: 2
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C10H20O

DETAILS

Sigma Aldrich - W298018

Biochem/physiol Actions
Taste at 0.5 to 10 ppm
General description
Natural Occurrence: Geranium and citronella oils.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle