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120-33-2 molecular structure
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ethyl 3-methylbenzoate

ChemBase ID: 131323
Molecular Formular: C10H12O2
Molecular Mass: 164.20108
Monoisotopic Mass: 164.08372962
SMILES and InChIs

SMILES:
CCOC(=O)c1cccc(c1)C
Canonical SMILES:
CCOC(=O)c1cccc(c1)C
InChI:
InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
InChIKey:
WSJNYOVBJSOQST-UHFFFAOYSA-N

Cite this record

CBID:131323 http://www.chembase.cn/molecule-131323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-methylbenzoate
IUPAC Traditional name
ethyl m-methylbenzoate
Synonyms
Ethyl m-toluate
3-Methylbenzoic acid ethyl ester
Ethyl 3-methylbenzoate
Ethyl 3-methylbenzoate
m-Toluic acid ethyl ester
3-甲基苯甲酸乙酯
间甲基苯甲酸乙酯
CAS Number
120-33-2
EC Number
204-386-3
MDL Number
MFCD00009114
Beilstein Number
1863739
PubChem SID
24855259
162225601
PubChem CID
67117

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8469522  LogD (pH = 7.4) 2.8469522 
Log P 2.8469522  Molar Refractivity 47.8731 cm3
Polarizability 18.350658 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
103-105°C/10mm expand Show data source
110 °C/20 mmHg(lit.) expand Show data source
Flash Point
101 °C expand Show data source
101°C(213°F) expand Show data source
213.8 °F expand Show data source
Density
1.03 g/mL at 25 °C(lit.) expand Show data source
1.030 expand Show data source
Refractive Index
1.5060 expand Show data source
n20/D 1.506(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
TSCA Listed
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
98+% expand Show data source
99% expand Show data source
Linear Formula
CH3C6H4CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 253057 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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