1,10-dimethyl decanedioate

• ChemBase ID: 107303
• Molecular Formular: C12H22O4
• Molecular Mass: 230.30068
• Monoisotopic Mass: 230.15180918
• SMILES: COC(=O)CCCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCCC(=O)OC
• InChI: InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3
• InChIKey: ALOUNLDAKADEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,10-dimethyl decanedioate
• IUPAC Traditional name: 1,10-dimethyl decanedioate
• Synonyms: Dimethyl decanedioate; Sebacic acid dimethyl ester; DIMETHYL SEBACATE; dimethyl decanedioate; Dimethyl sebacate; 泌脂酸二甲酯; 皮脂酸二甲酯; 癸二酸二甲酯

Database IDs

• CAS Number: 106-79-6
• EC Number: 203-431-4
• MDL Number: MFCD00008472
• Beilstein Number: 1785523
• PubChem SID: 24853366; 162094546
• PubChem CID: 7829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.560717
• LogD (pH = 7.4): 2.560717
• Log P: 2.560717
• Molar Refractivity: 60.6812 cm^3
• Polarizability: 24.38656 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-28°C; 29°C; 29-31 °C(lit.)
• Boiling Point: 158 °C/10 mmHg(lit.); 158°C; 287-289°C
• Flash Point: 145 °C; 145°C(293°F); 293 °F
• Density: 0.988; 0.988 g/ml; 0.988 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.5% (GC); 97%; 99%
• Grade: purum
• Linear Formula: CH3OCO(CH2)8COOCH3

DETAILS

MP Biomedicals - 05203284

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 223115

Packaging
500 g in glass bottle