1,5-dimethyl pentanedioate

• ChemBase ID: 104792
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: COC(=O)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC(=O)OC
• InChI: InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3
• InChIKey: XTDYIOOONNVFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl pentanedioate
• IUPAC Traditional name: methyl glutarate
• Synonyms: Dimethyl glutarate; 1,5-dimethyl pentanedioate; DBE-5 dibasic ester; Glutaric acid dimethyl ester; DIMETHYLGLUTARATE; dimethyl glutarate; Pentanedioic acid dimethyl ester; Dimethyl glutarate; GLUTARIC ACID DIMETHYL ESTER; 戊二酸二甲酯; 戊二酸二甲酯; 胶酸二甲酯; DBE-5 二元酯

Database IDs

• CAS Number: 1119-40-0
• EC Number: 214-277-2
• MDL Number: MFCD00008468
• Beilstein Number: 1771444
• Merck Index: 144473
• PubChem SID: 24893487; 162092175; 24873104
• PubChem CID: 14242

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.33787382
• LogD (pH = 7.4): 0.33787382
• Log P: 0.33787382
• Molar Refractivity: 37.6762 cm^3
• Polarizability: 15.247779 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6

PROPERTIES

Physical Property

• Melting Point: -37°C; -42.5 °C
• Boiling Point: 210 °C; 213-215°C; 93-95 °C/13 mmHg; 96-103 °C/15 mmHg(lit.)
• Flash Point: 103°C(217°F); 109 °C; 228.2 °F
• Density: 0.99 g/ml; 1.087; 1.09 g/mL at 25 °C(lit.)
• Refractive Index: 1.4240; n20/D 1.424; n20/D 1.424(lit.)
• Vapor Pressure: 28 hPa at 109 °C
• Hydrophobicity(logP): 0.779

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95%; 98%; 99%
• Grade: purum
• Linear Formula: CH3OCO(CH2)3COOCH3

DETAILS

MP Biomedicals - 02157222

Purity: 98%
1 ml = approx. 0.99 g

MP Biomedicals - 05204079

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D158801

Packaging
100 g in poly bottle
Legal Information
DuPont product