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2082-79-3 molecular structure
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octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate

ChemBase ID: 145711
Molecular Formular: C35H62O3
Molecular Mass: 530.86498
Monoisotopic Mass: 530.46989584
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Canonical SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI:
InChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3
InChIKey:
SSDSCDGVMJFTEQ-UHFFFAOYSA-N

Cite this record

CBID:145711 http://www.chembase.cn/molecule-145711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
IUPAC Traditional name
octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
Synonyms
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
3-(3,5-二叔丁基-4-羟基苯基)丙酸正十八烷醇酯
CAS Number
2082-79-3
EC Number
218-216-0
MDL Number
MFCD00017498
PubChem SID
24862391
162239914
PubChem CID
16386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.754007  H Acceptors
H Donor LogD (pH = 5.5) 12.535862 
LogD (pH = 7.4) 12.535673  Log P 12.535865 
Molar Refractivity 164.336 cm3 Polarizability 65.00141 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds 23 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50-52 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F 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
nwg expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
99% expand Show data source
Linear Formula
[(CH3)3C]2C6H2(OH)CH2CH2CO2(CH2)17CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 367079 external link
Packaging
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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