methyl 2,6,10,14-tetramethylpentadecanoate

• ChemBase ID: 153721
• Molecular Formular: C20H40O2
• Molecular Mass: 312.5304
• Monoisotopic Mass: 312.30283052
• SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)OC
• Canonical SMILES: COC(=O)C(CCCC(CCCC(CCCC(C)C)C)C)C
• InChI: InChI=1S/C20H40O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-19(5)20(21)22-6/h16-19H,7-15H2,1-6H3
• InChIKey: LCWYDFQCGCPILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6,10,14-tetramethylpentadecanoate
• IUPAC Traditional name: methyl 2,6,10,14-tetramethylpentadecanoate
• Synonyms: Methyl 2,6,10,14-Tetramethylpentadecanoate; Methyl pristanate

Database IDs

• CAS Number: 1001-80-5
• EC Number: 200-659-6
• MDL Number: MFCD04040009
• PubChem SID: 162247860; 24724544
• PubChem CID: 536527

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.361952
• LogD (pH = 7.4): 7.361952
• Log P: 7.361952
• Molar Refractivity: 95.472 cm^3
• Polarizability: 38.353783 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid
• Flash Point: 11 °C; 51.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥99% (GC)
• Empirical Formula (Hill Notation): C20H40O2

DETAILS

Sigma Aldrich - M8690

Biochem/physiol Actions
Methyl branched fatty acid intermediate of pristanic acid, which is involved in peroxisomal disorders.