3,7-dimethyloct-6-enoic acid

• ChemBase ID: 119852
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C(=O)(CC(CCC=C(C)C)C)O
• Canonical SMILES: CC(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)
• InChIKey: GJWSUKYXUMVMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloct-6-enoic acid
• IUPAC Traditional name: citronellic acid
• Synonyms: 3,7-dimethyloct-6-enoic acid; Citronellic acid; 3,7-Dimethyl-6-octenoic acid; Citronellic acid; 3,7-Dimethyl-6-octenoic acid; 香茅酸; 3,7-二甲基-6-辛酸; 香茅酸; 3,7-二甲基-6-辛烯酸

Database IDs

• CAS Number: 502-47-6
• EC Number: 207-939-7
• MDL Number: MFCD00002728
• PubChem SID: 24901486; 162107944; 24858122
• PubChem CID: 10402
• FEMA ID: 3142
• Council of Europe Number: 616
• Flavis Number: 8.036

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: 121-122 °C/1 mmHg(lit.); 121-122°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.923; 0.923 g/mL at 25 °C(lit.)
• Refractive Index: 1.4535; n20/D 1.454(lit.)
• Organoleptic: fatty; smoky

Safety Information

• RTECS: RH3230000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 21-36/37/38; 21-38
• Safety Statements: 26-36/37-60; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H315; H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P312
• 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: ≥94%; 94%; 98%
• Grade: NI
• Linear Formula: (CH3)2C=CHCH2CH2CH(CH3)CH2CO2H
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 303429

Packaging
25, 100 mL in glass bottle

Sigma Aldrich - W314218

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum