(3S)-3,7-dimethyloct-6-enoic acid

• ChemBase ID: 147900
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C[C@@H](CCC=C(C)C)CC(=O)O
• Canonical SMILES: C[C@H](CC(=O)O)CCC=C(C)C
• InChI: InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/t9-/m0/s1
• InChIKey: GJWSUKYXUMVMGX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3,7-dimethyloct-6-enoic acid
• IUPAC Traditional name: (3S)-3,7-dimethyloct-6-enoic acid
• Synonyms: (S)-(-)-3,7-Dimethyl-6-octenoic acid; (S)-(-)-Citronellic acid; (S)-(-)-3,7-二甲基-6-辛酸; (S)-(-)-香茅酸

Database IDs

• CAS Number: 2111-53-7
• MDL Number: MFCD00134278
• PubChem SID: 24862429; 162242081
• PubChem CID: 6999955

CALCULATED PROPERTIES

• Acid pKa: 5.189657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3854024
• LogD (pH = 7.4): 0.6758265
• Log P: 2.8684921
• Molar Refractivity: 50.2228 cm^3
• Polarizability: 19.414877 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-120 °C/0.4 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.926 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.453(lit.)
• Optical Rotation: [α]25/D -8°, neat

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• 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)CH2CO2H

DETAILS

Sigma Aldrich - 364428

Packaging
1 g in glass bottle