3-methylhexanedioic acid

• ChemBase ID: 147527
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: CC(CCC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CCC(CC(=O)O)C
• InChI: InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
• InChIKey: SYEOWUNSTUDKGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylhexanedioic acid
• IUPAC Traditional name: 3-methyladipic acid
• Synonyms: 3-Methylhexanedioic acid; 3-Methyladipic acid; 3-甲基己二酸

Database IDs

• CAS Number: 3058-01-3
• EC Number: 221-293-3
• MDL Number: MFCD00002804
• PubChem SID: 24896760; 162241715
• PubChem CID: 12292

CALCULATED PROPERTIES

• Acid pKa: 4.043116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4502734
• LogD (pH = 7.4): -4.929155
• Log P: 0.7776735
• Molar Refractivity: 37.2876 cm^3
• Polarizability: 14.779827 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102 °C(lit.); 97-102°C
• Boiling Point: 229-231°C/30mm; 230 °C/30 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: HO2CCH2CH2CH(CH3)CH2CO2H

DETAILS

Sigma Aldrich - M27409

Packaging
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M27409.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.