pentanedioic acid

• ChemBase ID: 3218
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: OC(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)O
• InChI: InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
• InChIKey: JFCQEDHGNNZCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentanedioic acid
• IUPAC Traditional name: glutaric acid
• Synonyms: Glutaric Acid; Pentanedioic acid; Pentanedioic acid,Glutaric acid; Propane-1,3-dicarboxylic acid; Glutaric acid; Propane-1,3-dicarboxylic acid; 1,3-propanedicarboxylic acid; n-Pyrotartaric acid; 戊二酸

Database IDs

• CAS Number: 110-94-1
• EC Number: 203-817-2
• MDL Number: MFCD00004410
• Beilstein Number: 1209725
• Merck Index: 144473
• PubChem SID: 24895125; 46506371; 24873070; 160966661
• PubChem CID: 743
• CHEBI ID: 17859
• CHEMBL: 1162495
• Chemspider ID: 723
• DrugBank ID: DB03553
• KEGG ID: C00489
• Wikipedia Title: Glutaric_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7599502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6758623
• LogD (pH = 7.4): -6.028321
• Log P: 0.046085697
• Molar Refractivity: 28.138 cm^3
• Polarizability: 11.171219 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.25
• LOG S: -0.37
• Solubility (Water): 5.60e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 105°C; 95 to 98 °C; 95-98 °C(lit.); 95-98°C; 95-99 °C; 95-99°C
• Boiling Point: 200 °C/20 mmHg; 200 °C/20 mmHg(lit.); 200°C; 200°C/20mm
• Density: 1.429; 1.429 g/ml @ 15°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MA3740000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (T); 95+%; 99%
• Grade: purum
• Linear Formula: HOOC(CH2)3COOH

DETAILS

MP Biomedicals - 05207883

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02101811

Crystalline
Purity: 99%

DrugBank - DB03553

Drug information: experimental

Sigma Aldrich - G3407

Packaging
25, 100, 500 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. G3407.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.