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105337-18-6 molecular structure
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ethyl 2-(3,5-dimethylphenyl)acetate

ChemBase ID: 88041
Molecular Formular: C12H16O2
Molecular Mass: 192.25424
Monoisotopic Mass: 192.11502975
SMILES and InChIs

SMILES:
O=C(Cc1cc(cc(c1)C)C)OCC
Canonical SMILES:
CCOC(=O)Cc1cc(C)cc(c1)C
InChI:
InChI=1S/C12H16O2/c1-4-14-12(13)8-11-6-9(2)5-10(3)7-11/h5-7H,4,8H2,1-3H3
InChIKey:
ZGLFZLKBBSUQPS-UHFFFAOYSA-N

Cite this record

CBID:88041 http://www.chembase.cn/molecule-88041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(3,5-dimethylphenyl)acetate
IUPAC Traditional name
ethyl 2-(3,5-dimethylphenyl)acetate
Synonyms
Ethyl 3,5-dimethylphenylacetate
3,5-Dimethylphenylacetic acid ethyl ester
Ethyl 3,5-dimethylphenylacetate
Ethyl 2-(3,5-dimethylphenyl)acetate
3,5-二甲基苯基乙酸乙酯
CAS Number
105337-18-6
MDL Number
MFCD00082645
Beilstein Number
2576084
PubChem SID
162075081
PubChem CID
7021465

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.140539  LogD (pH = 7.4) 3.140539 
Log P 3.140539  Molar Refractivity 56.9657 cm3
Polarizability 21.985376 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
138-139°C/15mm expand Show data source
138-139°C/15mm expand Show data source
Refractive Index
1.4980 expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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