1,7-dimethyl heptanedioate

• ChemBase ID: 109708
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: COC(=O)CCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCC(=O)OC
• InChI: InChI=1S/C9H16O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7H2,1-2H3
• InChIKey: SHWINQXIGSEZAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl heptanedioate
• IUPAC Traditional name: 1,7-dimethyl heptanedioate
• Synonyms: DIMETHYL PIMELATE; Pimelic acid dimethyl ester; Dimethyl heptanedioate; Dimethyl pimelate; 二甲基庚二酸酯; 庚二酸二甲酯

Database IDs

• CAS Number: 1732-08-7
• EC Number: 217-057-4
• MDL Number: MFCD00008470
• Beilstein Number: 1777309
• PubChem SID: 162095351; 24850847
• PubChem CID: 74416

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2270111
• LogD (pH = 7.4): 1.2270111
• Log P: 1.2270111
• Molar Refractivity: 46.8782 cm^3
• Polarizability: 18.894217 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121-122 °C/11 mmHg(lit.); 121-122°C/11mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.041; 1.041 g/mL at 25 °C(lit.)
• Refractive Index: 1.4310; n20/D 1.431; n20/D 1.431(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 99%
• Grade: purum
• Linear Formula: CH3O2C(CH2)5CO2CH3

DETAILS

MP Biomedicals - 05212289

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 180068

Packaging
25 g in glass bottle