1,2,3-trimethyl 2-hydroxypropane-1,2,3-tricarboxylate

• ChemBase ID: 152801
• Molecular Formular: C9H14O7
• Molecular Mass: 234.20326
• Monoisotopic Mass: 234.07395279
• SMILES: COC(=O)CC(CC(=O)OC)(C(=O)OC)O
• Canonical SMILES: COC(=O)C(CC(=O)OC)(CC(=O)OC)O
• InChI: InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3
• InChIKey: HDDLVZWGOPWKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
• IUPAC Traditional name: 1,2,3-trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
• Synonyms: Trimethyl citrate; 柠檬酸三甲酯

Database IDs

• CAS Number: 1587-20-8
• EC Number: 216-449-2
• MDL Number: MFCD00025889
• Beilstein Number: 1796169
• PubChem SID: 24856621; 162246944
• PubChem CID: 74112

CALCULATED PROPERTIES

• Acid pKa: 11.82012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6516722
• LogD (pH = 7.4): -0.65168846
• Log P: -0.8850053
• Molar Refractivity: 49.9312 cm^3
• Polarizability: 20.504675 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C9H14O7

DETAILS

Sigma Aldrich - 27502

Packaging
5 g in poly bottle