3-(octadecyloxy)propane-1,2-diol

• ChemBase ID: 110032
• Molecular Formular: C21H44O3
• Molecular Mass: 344.57226
• Monoisotopic Mass: 344.32904527
• SMILES: CCCCCCCCCCCCCCCCCCOCC(O)CO
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOCC(CO)O
• InChI: InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3
• InChIKey: OGBUMNBNEWYMNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(octadecyloxy)propane-1,2-diol
• IUPAC Traditional name: batyl alcohol
• Synonyms: BATYL ALCOHOL; Batyl alcohol; 1-O-Octadecyl-rac-glycerol; rac-Glycerol 1-octadecyl ether; DL-3-Octadecyloxy-1,2-propanediol; 1-O-十八烷基-rac-甘油; rac-1-十八烷基甘油醚; DL-3-十八烷氧基-1,2-丙二醇; 鲨肝醇

Database IDs

• CAS Number: 544-62-7
• EC Number: 208-874-7
• MDL Number: MFCD00004720
• Beilstein Number: 1725677
• PubChem SID: 162095555; 24891746
• PubChem CID: 3681

CALCULATED PROPERTIES

• Acid pKa: 13.641532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.3519726
• LogD (pH = 7.4): 6.3519726
• Log P: 6.3519726
• Molar Refractivity: 103.5549 cm^3
• Polarizability: 41.34533 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 71-73 °C(lit.)

Safety Information

• RTECS: TZ0960000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: CH3(CH2)17OCH2CH(OH)CH2OH

DETAILS

MP Biomedicals - 05213460

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B402

Packaging
1 g in glass bottle