(3R)-3,7-dimethyloct-6-en-1-ol

• ChemBase ID: 126620
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: OCC[C@@H](CCC=C(C)C)C
• Canonical SMILES: OCC[C@@H](CCC=C(C)C)C
• InChI: InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1
• InChIKey: QMVPMAAFGQKVCJ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3,7-dimethyloct-6-en-1-ol
• IUPAC Traditional name: β-citronellol
• Synonyms: (±)-β-Citronellol3,7-Dimethyl-6-octen-1-ol; Citronellol; (+)-β-Citronellol; (R)-3,7-Dimethyl-6-octen-1-ol; (R)-(+)-β-Citronellol; (+)-β-香茅醇; (R)-3,7-二甲基-6-辛烯-1-醇; (R)-(+)-β-香茅醇

Database IDs

• CAS Number: 1117-61-9; 106-22-9
• EC Number: 214-250-5
• MDL Number: MFCD00063215
• Beilstein Number: 1721506
• PubChem SID: 24858125; 162220950
• PubChem CID: 101977
• CHEBI ID: 50462
• CHEMBL: 395827
• Chemspider ID: 13850135
• KEGG ID: C09849
• Unique Ingredient Identifier: P01OUT964K
• Wikipedia Title: Citronellol

CALCULATED PROPERTIES

• Acid pKa: 17.109793
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7520554
• LogD (pH = 7.4): 2.7520554
• Log P: 2.7520554
• Molar Refractivity: 50.4861 cm^3
• Polarizability: 19.548393 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-113 °C/12 mmHg(lit.); 225°C
• Flash Point: 100 °C; 212 °F
• Density: 0.855 g/cm^3; 0.857 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)
• Vapor Pressure: ~0.02 mmHg ( 25 °C)
• Optical Rotation: [α]19/D +5.3°, neat

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (CH3)2C=CHCH2CH2CH(CH3)CH2CH2OH
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 303461

Packaging
1 g in glass bottle