methyl nonacosanoate

• ChemBase ID: 156244
• Molecular Formular: C30H60O2
• Molecular Mass: 452.7962
• Monoisotopic Mass: 452.45933116
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C30H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32-2/h3-29H2,1-2H3
• InChIKey: WGNBXLBBAVTMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl nonacosanoate
• IUPAC Traditional name: methyl nonacosanoate
• Synonyms: Methyl nonacosanoate; 二十九烷酸甲酯

Database IDs

• CAS Number: 4082-55-7
• EC Number: 223-808-7
• MDL Number: MFCD00057799
• Beilstein Number: 1803687
• PubChem SID: 24886654; 162250382
• PubChem CID: 20017

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 12.1818695
• LogD (pH = 7.4): 12.1818695
• Log P: 12.1818695
• Molar Refractivity: 141.6657 cm^3
• Polarizability: 56.813908 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 69-72 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)27COOCH3