Home > Compound List > Compound details
4813-57-4 molecular structure
click picture or here to close

octadecyl prop-2-enoate

ChemBase ID: 145473
Molecular Formular: C21H40O2
Molecular Mass: 324.5411
Monoisotopic Mass: 324.30283052
SMILES and InChIs

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

Cite this record

CBID:145473 http://www.chembase.cn/molecule-145473.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
4813-57-4
EC Number
225-383-3
MDL Number
MFCD00015091
PubChem SID
24865667
162239678
PubChem CID
62552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
409693 external link Add to cart Please log in.
Data Source Data ID
PubChem 62552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.460035  LogD (pH = 7.4) 8.460035 
Log P 8.460035  Molar Refractivity 100.3481 cm3
Polarizability 39.96352 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 19  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
32-34 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.8 g/mL at 25 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
38-41-43 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335-H411 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Contains
200 ppm monomethyl ether hydroquinone as inhibitor expand Show data source
Linear Formula
H2C=CHCO2(CH2)17CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 409693 external link
Packaging
1 kg in glass bottle
250 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle