1,4-dipropyl butanedioate

• ChemBase ID: 287202
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: O=C(OCCC)CCC(=O)OCCC
• Canonical SMILES: CCCOC(=O)CCC(=O)OCCC
• InChI: InChI=1S/C10H18O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-8H2,1-2H3
• InChIKey: SZHZCPHKDJWHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dipropyl butanedioate
• IUPAC Traditional name: 1,4-dipropyl butanedioate
• Synonyms: Succinic acid di-n-propyl ester; Di-n-propyl ethane-1,2-dicarboxylate; Di-n-propyl succinate; Dipropyl succinate; 丁二酸二正丙酯

Database IDs

• CAS Number: 925-15-5
• EC Number: 213-114-2
• MDL Number: MFCD00015213
• PubChem SID: 180672733
• PubChem CID: 13549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6519659
• LogD (pH = 7.4): 1.6519659
• Log P: 1.6519659
• Molar Refractivity: 51.6204 cm^3
• Polarizability: 20.722631 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 250-252°C
• Density: 1.00

Safety Information

• RTECS: WM7750000
• TSCA Listed: 否

Product Information

• Purity: 95+%; 98%