1-tert-butyl 4-methyl butanedioate

• ChemBase ID: 149037
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: CC(C)(C)OC(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16O4/c1-9(2,3)13-8(11)6-5-7(10)12-4/h5-6H2,1-4H3
• InChIKey: KGLNZUDBQPORRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-methyl butanedioate
• IUPAC Traditional name: 1-tert-butyl 4-methyl butanedioate
• Synonyms: tert-Butyl methyl succinate; 甲基琥珀酸叔丁酯

Database IDs

• CAS Number: 14734-25-9
• MDL Number: MFCD03427170
• PubChem SID: 162243206; 24879514
• PubChem CID: 139819

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9472648
• LogD (pH = 7.4): 0.9472648
• Log P: 0.9472648
• Molar Refractivity: 46.8808 cm^3
• Polarizability: 18.894217 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-95 °C/20 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.022 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.421(lit.)

Safety Information

• RTECS: MO1360000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: (CH3)3CO2CCH2CH2CO2CH3

DETAILS

Sigma Aldrich - 556025

Packaging
5, 25 g in glass bottle