methyl pentadecanoate

• ChemBase ID: 110724
• Molecular Formular: C16H32O2
• Molecular Mass: 256.42408
• Monoisotopic Mass: 256.24023026
• SMILES: CCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3
• InChIKey: XIUXKAZJZFLLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pentadecanoate
• IUPAC Traditional name: methyl pentadecanoate
• Synonyms: Pentadecanoic acid methyl ester; Methyl pentadecanoate; METHYL PENTADECANOATE; 十五酸甲酯; 十五烷酸甲酯

Database IDs

• CAS Number: 7132-64-1
• EC Number: 230-430-6
• MDL Number: MFCD00008989
• Beilstein Number: 1776383
• PubChem SID: 24887016; 24898733; 162096933
• PubChem CID: 23518

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.957908
• LogD (pH = 7.4): 5.957908
• Log P: 5.957908
• Molar Refractivity: 77.2517 cm^3
• Polarizability: 30.972935 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 18-19 °C(lit.)
• Boiling Point: 141-142 °C/3 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.862 g/mL at 25 °C(lit.); 0.865 g/mL at 20 °C
• Refractive Index: n20/D 1.438(lit.); n20/D 1.439

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: ~99% (capillary GC); ≥99.5% (GC); 98%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)13CO2CH3

DETAILS

MP Biomedicals - 05216075

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P6250

包装
1, 5 g in glass bottle