4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxatritetracontanedioic acid

• ChemBase ID: 141850
• Molecular Formular: C30H58O17
• Molecular Mass: 690.77132
• Monoisotopic Mass: 690.3674004
• SMILES: C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C30H58O17/c31-29(32)1-3-35-5-7-37-9-11-39-13-15-41-17-19-43-21-23-45-25-27-47-28-26-46-24-22-44-20-18-42-16-14-40-12-10-38-8-6-36-4-2-30(33)34/h1-28H2,(H,31,32)(H,33,34)
• InChIKey: KOVYBDAGTRVAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxatritetracontanedioic acid
• IUPAC Traditional name: 4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaoxatritetracontanedioic acid
• Synonyms: PEG-dipropionic acid (n=12); O,O′-Bis(2-carboxyethyl)dodecaethylene glycol; PEG-二丙酸（聚合度为 12）; O,O′-双(2-羧乙基)十二乙二醇

Database IDs

• CAS Number: 892155-64-5
• MDL Number: MFCD06201023
• PubChem SID: 24890049; 162236084
• PubChem CID: 16218799

CALCULATED PROPERTIES

• H Acceptors: 17
• H Donor: 2
• LogD (pH = 5.5): -3.6691737
• LogD (pH = 7.4): -7.0922728
• Log P: -1.0091646
• Molar Refractivity: 167.1025 cm^3
• Polarizability: 66.4145 Å^3
• Polar Surface Area: 194.59 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false
• Acid pKa: 3.8870168

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥95% (oligomer purity)
• Empirical Formula (Hill Notation): C30H58O17

DETAILS

Sigma Aldrich - 94704

Packaging
1 g in poly tube