methyl heptadecanoate

• ChemBase ID: 130931
• Molecular Formular: C18H36O2
• Molecular Mass: 284.47724
• Monoisotopic Mass: 284.27153039
• SMILES: CCCCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3
• InChIKey: HUEBIMLTDXKIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl heptadecanoate
• IUPAC Traditional name: methyl heptadecanoate
• Synonyms: Methyl heptadecanoate; Heptadecanoic acid methyl ester; Methyl margarate; 十七酸甲酯; 珠光脂酸甲酯; 十七烷酸甲酯

Database IDs

• CAS Number: 1731-92-6
• EC Number: 217-055-3
• MDL Number: MFCD00009001
• Beilstein Number: 1782681
• PubChem SID: 24895518; 24873880; 162225209; 24857232
• PubChem CID: 15609

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.8470454
• LogD (pH = 7.4): 6.8470454
• Log P: 6.8470454
• Molar Refractivity: 86.4537 cm^3
• Polarizability: 34.66299 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 29.8-30.3 °C(lit.)
• Boiling Point: 152-153 °C/0.05 mmHg(lit.)
• Flash Point: >110 °C; >230 °F; 110 °C; 230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥99%; ≥99.0% (GC); 95%
• Grade: analytical standard; certified reference material; puriss.; TraceCERT®
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)15COOCH3

DETAILS

Sigma Aldrich - H4515

包装
1 g in poly bottle
100, 500 mg in poly bottle

Sigma Aldrich - 286087

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 90606

General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC