methyl dodecanoate

• ChemBase ID: 78184
• Molecular Formular: C13H26O2
• Molecular Mass: 214.34434
• Monoisotopic Mass: 214.19328007
• SMILES: O(C(=O)CCCCCCCCCCC)C
• Canonical SMILES: CCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3
• InChIKey: UQDUPQYQJKYHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl dodecanoate
• IUPAC Traditional name: methyl laurate
• Synonyms: Lauric acid methyl ester; Methyl laurate; Methyl dodecanoate; Methyl dodecanoate; LAURIC ACID METHYL ESTER; METHYL DODECANOATE; Methyl laurate; Methyl dodecanoate 99%; Dodecanoic acid methyl ester; 十二烷酸甲酯; 十二酸甲酯; 月桂酸甲酯; 月桂酸甲酯; 十二酸甲酯

Database IDs

• CAS Number: 111-82-0
• EC Number: 203-911-3
• MDL Number: MFCD00008966
• Beilstein Number: 1767780
• PubChem SID: 24854049; 162042997; 24901280; 24874824
• PubChem CID: 8139
• FEMA ID: 2715
• Council of Europe Number: 377
• Flavis Number: 9.101

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6242023
• LogD (pH = 7.4): 4.6242023
• Log P: 4.6242023
• Molar Refractivity: 63.4487 cm^3
• Polarizability: 25.439863 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 3-6 °C; 4.5-5 °C; 4-5 °C(lit.); 4-5°C; 4-5°C; 5 °C; 5°C
• Boiling Point: 250°C; 261-262 °C(lit.); 261-262°C; 261-262°C; 262 °C/766 mmHg(lit.); ca. 250 °C
• Flash Point: >113 °C; >235.4 °F; 125°C; 125°C(257°F); ca. 115.6 °C (closed cup)
• Density: .8695 g/cm^3 at 20 °C; 0.869 g/mL at 20 °C(lit.); 0.8695 g/ml; 0.8695g/ml; 0.87; 0.87 g/mL at 25 °C(lit.); 0.870
• Refractive Index: 1.4325; n20/D 1.431; n20/D 1.431(lit.); n20/D 1.432
• Vapor Pressure: < 1.333 hPa at 22.2 °C
• Organoleptic: coconut; creamy; waxy; soapy

Safety Information

• Storage Condition: 0°C
• Storage Warning: Irritant
• RTECS: OF0670000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥97.0% (GC); ≥98%; ≥99.5% (GC); 95+%; 99%; 99.5%; 99.8%
• Grade: analytical standard; analytical standard, for environmental analysis; certified reference material; NI; purum; TECHNICAL; TraceCERT®
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)10CO2CH3; CH3(CH2)10COOCH3

DETAILS

MP Biomedicals - 02102328

Purity: 99+%
1 gm = approx. 0.87 g

MP Biomedicals - 05207487

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05205459

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02105263

Technical Grade

Sigma Aldrich - 234591

Packaging
2.5, 5, 25 g in glass bottle

Sigma Aldrich - W271500

Packaging
1 kg in poly bottle
Packaged in glass bottles
1 sample in glass bottle
4, 9 kg in poly drum

Sigma Aldrich - 07041

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.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