octadecyl prop-2-enoate

• ChemBase ID: 145473
• Molecular Formular: C21H40O2
• Molecular Mass: 324.5411
• Monoisotopic Mass: 324.30283052
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C=C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C=C
• InChI: InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2/h4H,2-3,5-20H2,1H3
• InChIKey: FSAJWMJJORKPKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl prop-2-enoate
• IUPAC Traditional name: octadecyl prop-2-enoate
• Synonyms: Stearyl acrylate; Octadecyl acrylate; 丙烯酸硬脂基酯; 丙烯酸十八酯

Database IDs

• CAS Number: 4813-57-4
• EC Number: 225-383-3
• MDL Number: MFCD00015091
• PubChem SID: 24865667; 162239678
• PubChem CID: 62552

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.460035
• LogD (pH = 7.4): 8.460035
• Log P: 8.460035
• Molar Refractivity: 100.3481 cm^3
• Polarizability: 39.96352 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 32-34 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.8 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Contains: 200 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=CHCO2(CH2)17CH3

DETAILS

Sigma Aldrich - 409693

Packaging
1 kg in glass bottle
250 g in glass bottle