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4179-19-5 molecular structure
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1,3-dimethoxy-5-methylbenzene

ChemBase ID: 150597
Molecular Formular: C9H12O2
Molecular Mass: 152.19038
Monoisotopic Mass: 152.08372962
SMILES and InChIs

SMILES:
Cc1cc(cc(c1)OC)OC
Canonical SMILES:
COc1cc(OC)cc(c1)C
InChI:
InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
InChIKey:
RIZBLVRXRWHLFA-UHFFFAOYSA-N

Cite this record

CBID:150597 http://www.chembase.cn/molecule-150597.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethoxy-5-methylbenzene
IUPAC Traditional name
1,3-dimethoxy-5-methylbenzene
Synonyms
3,5-Dimethoxytoluene
Orcinol dimethyl ether
3,5-二甲氧基甲苯
CAS Number
4179-19-5
EC Number
224-048-9
MDL Number
MFCD00015435
Beilstein Number
2043558
PubChem SID
162244758
24866526
PubChem CID
77844

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77844 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1713247  LogD (pH = 7.4) 2.1713247 
Log P 2.1713247  Molar Refractivity 44.0256 cm3
Polarizability 17.125927 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
244 °C(lit.) expand Show data source
244°C expand Show data source
Flash Point
101°C(213°F) expand Show data source
102 °C expand Show data source
215.6 °F expand Show data source
Density
1.039 expand Show data source
1.039 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5225 expand Show data source
n20/D 1.522(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
Linear Formula
CH3C6H3(OCH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 423742 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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