methyl decanoate

• ChemBase ID: 88445
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: O(C(=O)CCCCCCCCC)C
• Canonical SMILES: CCCCCCCCCC(=O)OC
• InChI: InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3
• InChIKey: YRHYCMZPEVDGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl decanoate
• IUPAC Traditional name: methyl decanoate
• Synonyms: Methyl decanoate; METHYL CAPRATE; Capric acid methyl ester; Methyl caprate; Methyl decanoate; Methyl decanoate; CAPRIC ACID METHYL ESTER; Decanoic acid methyl ester; 甲基癸酸酯; 羊蜡酸甲酯; 癸酸甲酯

Database IDs

• CAS Number: 110-42-9
• EC Number: 203-766-6
• MDL Number: MFCD00009580
• Beilstein Number: 1759170
• PubChem SID: 24902024; 24852851; 24852852; 24858009; 24869952; 162075401
• PubChem CID: 8050
• Council of Europe Number: 2304
• Flavis Number: 9.251

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7350647
• LogD (pH = 7.4): 3.7350647
• Log P: 3.7350647
• Molar Refractivity: 54.2467 cm^3
• Polarizability: 21.753212 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -14 to -11°C; -14--11 °C(lit.); -18 - -10 °C; -18°C; -18°C
• Boiling Point: 108 °C/10 mmHg; 223-225°C; 224 °C at 1013 hPa; 224 °C(lit.); 224°C
• Flash Point: 194 °F; 90 °C; 90°C; 94°C(201°F); ca. 90 °C (closed cup)
• Density: .87 g/cm^3 at 20 °C; 0.87 g/ml; 0.871; 0.871 g/mL at 20 °C(lit.); 0.877
• Refractive Index: 1.4250; n20/D 1.425(lit.); n20/D 1.426
• Vapor Pressure: < 1.333 hPa at 22.2 °C
• Organoleptic: oily; wine-like; fruity

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: HD9830000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 38
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H413; H315-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99%; ~99%; ≥97.0% (GC); ≥99%; ≥99.5% (GC); 95+%; 99%
• Grade: analytical standard; analytical standard, for environmental analysis; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)8COOCH3

DETAILS

MP Biomedicals - 05208821

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100390

Purity: 99+%
1 ml = approx. 0.86 g

Sigma Aldrich - 299030

Packaging
2.5, 100 g in glass bottle

Sigma Aldrich - W505501

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum