1,12-dimethyl dodecanedioate

• ChemBase ID: 63779
• Molecular Formular: C14H26O4
• Molecular Mass: 258.35384
• Monoisotopic Mass: 258.18310931
• SMILES: C(CCCCC(=O)OC)CCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C14H26O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h3-12H2,1-2H3
• InChIKey: IZMOTZDBVPMOFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,12-dimethyl dodecanedioate
• IUPAC Traditional name: 1,12-dimethyl dodecanedioate
• Synonyms: 1,10-Decanedicarboxylic acid dimethyl ester; Dodecanedioic acid dimethyl ester; Dimethyl 1,10-decanedicarboxylate; Dimethyl dodecanedioate; 癸烷二甲酸二甲酯

Database IDs

• CAS Number: 1731-79-9
• EC Number: 217-050-6
• MDL Number: MFCD00043632
• Beilstein Number: 1790424
• PubChem SID: 162029518
• PubChem CID: 74415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4498544
• LogD (pH = 7.4): 3.4498544
• Log P: 3.4498544
• Molar Refractivity: 69.8832 cm^3
• Polarizability: 28.057285 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-32°C
• Boiling Point: 187-188°C/14mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 是

Product Information

• Purity: >95%; 98%