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717-27-1 molecular structure
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4-(acetyloxy)-3-methylphenyl acetate

ChemBase ID: 150984
Molecular Formular: C11H12O4
Molecular Mass: 208.21058
Monoisotopic Mass: 208.07355886
SMILES and InChIs

SMILES:
Cc1cc(ccc1OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)Oc1ccc(c(c1)C)OC(=O)C
InChI:
InChI=1S/C11H12O4/c1-7-6-10(14-8(2)12)4-5-11(7)15-9(3)13/h4-6H,1-3H3
InChIKey:
KUZVIVNLNXNLAQ-UHFFFAOYSA-N

Cite this record

CBID:150984 http://www.chembase.cn/molecule-150984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(acetyloxy)-3-methylphenyl acetate
IUPAC Traditional name
4-(acetyloxy)-3-methylphenyl acetate
Synonyms
2,5-Diacetoxytoluene
Methylhydroquinone diacetate
2,5-二乙酰氧基甲苯
CAS Number
717-27-1
MDL Number
MFCD00061098
Beilstein Number
1967373
PubChem SID
24877640
162245143
PubChem CID
4184462

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4184462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7011892  LogD (pH = 7.4) 1.7011892 
Log P 1.7011892  Molar Refractivity 53.364 cm3
Polarizability 20.977882 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40-42°C expand Show data source
41-45 °C(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
(CH3CO2)2C6H3CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 529052 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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