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63113-79-1 molecular structure
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methyl 2-methoxy-5-methylbenzoate

ChemBase ID: 142256
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)C(=O)OC)OC
Canonical SMILES:
COC(=O)c1cc(C)ccc1OC
InChI:
InChI=1S/C10H12O3/c1-7-4-5-9(12-2)8(6-7)10(11)13-3/h4-6H,1-3H3
InChIKey:
HRIFAUHCKFFZKB-UHFFFAOYSA-N

Cite this record

CBID:142256 http://www.chembase.cn/molecule-142256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-methoxy-5-methylbenzoate
IUPAC Traditional name
methyl 2-methoxy-5-methylbenzoate
Synonyms
Methyl 2-methoxy-5-methylbenzoate
2-甲氧基-5-甲基苯甲酸甲酯
CAS Number
63113-79-1
MDL Number
MFCD06411343
PubChem SID
162236486
24883336
PubChem CID
10241396

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
644412 external link Add to cart Please log in.
Data Source Data ID
PubChem 10241396 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3324728  LogD (pH = 7.4) 2.3324728 
Log P 2.3324728  Molar Refractivity 49.5877 cm3
Polarizability 19.03635 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
124-131 °C/22 mmHg(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
1.1281 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5310(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3OC6H3(CH3)CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 644412 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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