methyl tridecanoate

• ChemBase ID: 104736
• Molecular Formular: C14H28O2
• Molecular Mass: 228.37092
• Monoisotopic Mass: 228.20893014
• SMILES: CCCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3
• InChIKey: JNDDPBOKWCBQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl tridecanoate
• IUPAC Traditional name: methyl tridecanoate
• Synonyms: Tridecanoic acid methyl ester; Methyl tridecanoate; Methyl tridecanoate; TRIDECANOIC ACID METHYL ESTER; 十三酸甲酯; 十三烷酸甲酯

Database IDs

• CAS Number: 1731-88-0
• EC Number: 217-054-8
• MDL Number: MFCD00008977
• Beilstein Number: 1769695
• PubChem SID: 24899898; 24889494; 24889495; 162091803
• PubChem CID: 15608

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.068771
• LogD (pH = 7.4): 5.068771
• Log P: 5.068771
• Molar Refractivity: 68.0497 cm^3
• Polarizability: 27.283884 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 5.5 °C(lit.)
• Boiling Point: 131 °C/4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.864 g/mL at 25 °C(lit.); 0.87 g/ml
• Refractive Index: n20/D 1.435; n20/D 1.435(lit.); n20/D 1.436

Safety Information

• Storage Condition: 0°C
• RTECS: YD3950000
• 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-H413
• GHS Precautionary statements: P280-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: ≥97% (GC); ≥97.0% (GC); ≥99.5% (GC); 99%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)11COOCH3

DETAILS

MP Biomedicals - 02156997

Purity: 99%
1 ml = approx. 0.87 g

Sigma Aldrich - T0627

包装
1, 5, 10 g in glass bottle