butyl octadecanoate

• ChemBase ID: 104631
• Molecular Formular: C22H44O2
• Molecular Mass: 340.58356
• Monoisotopic Mass: 340.33413065
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCCC
• InChI: InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3
• InChIKey: ULBTUVJTXULMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl octadecanoate
• IUPAC Traditional name: N-butyl stearate
• Synonyms: Butyl stearate, tech.; Stearic acid butyl ester; Butyl stearate; STEARIC ACID BUTYL ESTER; Butyl stearate; Butyl stearate; 硬脂酸丁酯, tech.; 硬脂酸丁酯; 十八酸丁酯

Database IDs

• CAS Number: 123-95-5
• EC Number: 204-666-5
• MDL Number: MFCD00026669
• Beilstein Number: 1792866
• Merck Index: 141589
• PubChem SID: 24899626; 162092791; 24888432
• PubChem CID: 31278

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.615513
• LogD (pH = 7.4): 8.615513
• Log P: 8.615513
• Molar Refractivity: 104.9283 cm^3
• Polarizability: 42.04512 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: 17-22 °C; 17-22°C
• Boiling Point: 343°C
• Flash Point: 160 °C; 160°C(320°F); 320 °F
• Density: 0.861; 0.861 g/mL at 20 °C(lit.)
• Refractive Index: 1.4430; n20/D 1.443

Safety Information

• Storage Condition: 0°C
• RTECS: WI2900000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 1; 3
• Risk Statements: 36/37/38; R:22
• Safety Statements: 23-26-37-60; 26-36; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99%; 40-60% (GC); 95+%; 99%
• Grade: technical
• Impurities: butyl palmitate, residual
• Linear Formula: CH3(CH2)16COO(CH2)3CH3

DETAILS

MP Biomedicals - 02156655

Purity: 99%
White waxy solid below 25°C, clear liquid above 25°C.

Sigma Aldrich - S5001

Physical form
Waxy solid below 25°C, clear liquid above 25°C

Sigma Aldrich - 85720

Packaging
1 L in glass bottle