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877-48-5 molecular structure
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2,5-dimethylphenyl acetate

ChemBase ID: 42997
Molecular Formular: C10H12O2
Molecular Mass: 164.20108
Monoisotopic Mass: 164.08372962
SMILES and InChIs

SMILES:
c1(OC(=O)C)c(ccc(c1)C)C
Canonical SMILES:
CC(=O)Oc1cc(C)ccc1C
InChI:
InChI=1S/C10H12O2/c1-7-4-5-8(2)10(6-7)12-9(3)11/h4-6H,1-3H3
InChIKey:
SBOSLJVYJPZJNH-UHFFFAOYSA-N

Cite this record

CBID:42997 http://www.chembase.cn/molecule-42997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethylphenyl acetate
IUPAC Traditional name
(2,5-dimethylphenyl)acetate
Synonyms
2,5-Dimethylphenyl acetate
CAS Number
877-48-5
MDL Number
MFCD03357477
PubChem SID
162047760
PubChem CID
70141

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
046306 external link Add to cart Please log in.
Data Source Data ID
PubChem 70141 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6073496  LogD (pH = 7.4) 2.6073496 
Log P 2.6073496  Molar Refractivity 47.2728 cm3
Polarizability 18.281412 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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