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

• ChemBase ID: 147240
• 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-/m1/s1
• InChIKey: GJWSUKYXUMVMGX-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18951-85-4
• MDL Number: MFCD00075195
• PubChem SID: 24860819; 162241431
• PubChem CID: 6999957

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: 119 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.926 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4534(lit.)
• Optical Rotation: [α]25/D +8°, neat

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H315
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: (CH3)2C=CHCH2CH2CH(CH3)CH2CO2H

DETAILS

Sigma Aldrich - 340499

Packaging
5 g in glass bottle