1,4-dibutyl butanedioate

• ChemBase ID: 108378
• Molecular Formular: C12H22O4
• Molecular Mass: 230.30068
• Monoisotopic Mass: 230.15180918
• SMILES: CCCCOC(=O)CCC(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)CCC(=O)OCCCC
• InChI: InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3
• InChIKey: YUXIBTJKHLUKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibutyl butanedioate
• IUPAC Traditional name: 1,4-dibutyl butanedioate
• Synonyms: DIBUTYL SUCCINATE; Tabutrex; Dibutyl succinate; 驱虫特; 丁二酸二丁酯

Database IDs

• CAS Number: 141-03-7
• EC Number: 205-449-8
• MDL Number: MFCD00040495
• PubChem SID: 24860687; 162089293
• PubChem CID: 8830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5411031
• LogD (pH = 7.4): 2.5411031
• Log P: 2.5411031
• Molar Refractivity: 60.8224 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

• Flash Point: 135 °C; 275 °F

Safety Information

• RTECS: WM6250000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Linear Formula: CH3(CH2)3OCOCH2CH2COO(CH2)3CH3

DETAILS

MP Biomedicals - 05207144

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 33983

Legal Information
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