methyl octanoate

• ChemBase ID: 88443
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: O(C(=O)CCCCCCC)C
• Canonical SMILES: CCCCCCCC(=O)OC
• InChI: InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
• InChIKey: JGHZJRVDZXSNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl octanoate
• IUPAC Traditional name: methyl octanoate
• Synonyms: METHYL CAPRYLATE; Caprylic acid methyl ester; Octanoic acid methyl ester; Methyl caprylate; Methyl octanoate; Methyl octanoate; Methyl Octanoate; CAPRYLIC ACID METHYL ESTER; 正辛酸甲酯; 羊脂酸甲酯; 辛酸甲酯

Database IDs

• CAS Number: 111-11-5
• EC Number: 203-835-0
• MDL Number: MFCD00009551
• Beilstein Number: 1752270
• PubChem SID: 162075399; 24852998; 24901293; 24855765
• PubChem CID: 8091
• FEMA ID: 2728
• Council of Europe Number: 398
• Flavis Number: 9.117

CALCULATED PROPERTIES

• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8459275
• LogD (pH = 7.4): 2.8459275
• Log P: 2.8459275
• Molar Refractivity: 45.0447 cm^3
• Polarizability: 18.069265 Å^3

PROPERTIES

Physical Property

• Melting Point: -40 °C; -40°C; -40°C; -41 to -36.7°C
• Boiling Point: 193 °C at 1013 hPa; 193°C; 193-194 °C(lit.); 193-194°C; 194-195 °C(lit.); 194-195°C
• Flash Point: 156 °F; 156.2 °F; 69 °C; 69°C; 72°C(161°F); ca. 68 °C (closed cup)
• Density: 0.875; 0.877; 0.877 g/mL at 20 °C(lit.); 0.877 g/mL at 25 °C(lit.); 0.88 g/cm^3 at 20 °C; 0.88 g/ml
• Refractive Index: 1.4170; n20/D 1.417(lit.); n20/D 1.418
• Vapor Pressure: 1.33 hPa at 34.2 °C
• Organoleptic: citrus; fruity; green

Safety Information

• Storage Condition: 0°C
• Storage Warning: Irritant
• RTECS: RH0778000
• 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
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%; ~99%; ≥99.0% (GC); ≥99.8% (GC); 95+%; 99%
• Grade: analytical standard; Kosher; NI; puriss.
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)6COOCH3

DETAILS

MP Biomedicals - 02100392

Purity: 99+%
1 ml = approx. 0.88 g

MP Biomedicals - 05209747

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C3375

包装
Sealed ampule

Sigma Aldrich - W272809

Packaging
1 kg in poly bottle
1 sample in glass bottle
9, 20 kg in poly drum

Sigma Aldrich - 260673

Packaging
25, 100 g in glass bottle