1,13-dimethyl tridecanedioate

• ChemBase ID: 112097
• Molecular Formular: C15H28O4
• Molecular Mass: 272.38042
• Monoisotopic Mass: 272.19875938
• SMILES: COC(=O)CCCCCCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C15H28O4/c1-18-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)19-2/h3-13H2,1-2H3
• InChIKey: WWSBQOYADFGDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,13-dimethyl tridecanedioate
• IUPAC Traditional name: dimethyl tridecanedioate
• Synonyms: BRASSYLIC ACID (DIMETHYL ESTER) TECHNICAL GRADE; Dimethyl tridecanedioate; Dimethyl brassylate; 巴西二烯酸二甲酯; 十三碳二酸二甲酯

Database IDs

• CAS Number: 1472-87-3
• EC Number: 216-012-6
• MDL Number: MFCD00008464
• PubChem SID: 162096894; 24850390
• PubChem CID: 15120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8944232
• LogD (pH = 7.4): 3.8944232
• Log P: 3.8944232
• Molar Refractivity: 74.4842 cm^3
• Polarizability: 29.894516 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37 °C(lit.); 35-37°C
• Boiling Point: 326-328 °C(lit.); 326-328°C
• Flash Point: >113 °C; >235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Grade: TECHNICAL
• Linear Formula: CH3O2C(CH2)11CO2CH3

DETAILS

MP Biomedicals - 05222541

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 171905

Packaging
5 g in glass bottle