methyl triacontanoate

• ChemBase ID: 104724
• Molecular Formular: C31H62O2
• Molecular Mass: 466.82278
• Monoisotopic Mass: 466.47498122
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C31H62O2/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)33-2/h3-30H2,1-2H3
• InChIKey: BIRUBGLRQLAEFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl triacontanoate
• IUPAC Traditional name: methyl triacontanoate
• Synonyms: Methyl triacontanoate; Methyl melissate; Melissic acid methyl ester; TRIACONTANOIC ACID METHYL ESTER; 三十烷酸甲酯; 蜂蜡酸甲酯; 三十酸甲酯

Database IDs

• CAS Number: 629-83-4
• EC Number: 211-113-1
• MDL Number: MFCD00042897
• Beilstein Number: 1805094
• PubChem SID: 24882781; 162093042; 24882780
• PubChem CID: 12400

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 12.626438
• LogD (pH = 7.4): 12.626438
• Log P: 12.626438
• Molar Refractivity: 146.2667 cm^3
• Polarizability: 58.660263 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 70-73 °C
• Flash Point: 110 °C; 230 °F

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC); ≥99.0% (GC); 98%
• Grade: puriss. p.a.; purum; standard for GC
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)28COOCH3

DETAILS

MP Biomedicals - 02156959

Purity: 98%