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21245-01-2 molecular structure
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3-methylbutyl 4-(dimethylamino)benzoate

ChemBase ID: 138739
Molecular Formular: C14H21NO2
Molecular Mass: 235.32204
Monoisotopic Mass: 235.15722892
SMILES and InChIs

SMILES:
CC(C)CCOC(=O)c1ccc(cc1)N(C)C
Canonical SMILES:
CC(CCOC(=O)c1ccc(cc1)N(C)C)C
InChI:
InChI=1S/C14H21NO2/c1-11(2)9-10-17-14(16)12-5-7-13(8-6-12)15(3)4/h5-8,11H,9-10H2,1-4H3
InChIKey:
OFSAUHSCHWRZKM-UHFFFAOYSA-N

Cite this record

CBID:138739 http://www.chembase.cn/molecule-138739.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbutyl 4-(dimethylamino)benzoate
IUPAC Traditional name
padimate A
Synonyms
Isoamyl 4-(dimethylamino)benzoate,mixture of isomers
Isoamyl 4-(dimethylamino)benzoate
对二甲氨基苯甲酸异戊酯(异构体混合物)
CAS Number
21245-01-2
EC Number
244-288-8
MDL Number
MFCD00059356
PubChem SID
162232990
24865370
PubChem CID
88836

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 88836 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6945868  LogD (pH = 7.4) 3.6956708 
Log P 3.6956847  Molar Refractivity 70.9341 cm3
Polarizability 26.935041 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
150-155 °C/2.5 mmHg(lit.) expand Show data source
Flash Point
185 °F expand Show data source
85 °C expand Show data source
Density
1.02 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.553(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
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3)2NC6H4CO2C5H11 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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