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1004-66-6 molecular structure
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2-methoxy-1,3-dimethylbenzene

ChemBase ID: 75060
Molecular Formular: C9H12O
Molecular Mass: 136.19098
Monoisotopic Mass: 136.088815
SMILES and InChIs

SMILES:
O(c1c(cccc1C)C)C
Canonical SMILES:
COc1c(C)cccc1C
InChI:
InChI=1S/C9H12O/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-3H3
InChIKey:
GFNZJAUVJCGWLW-UHFFFAOYSA-N

Cite this record

CBID:75060 http://www.chembase.cn/molecule-75060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-1,3-dimethylbenzene
IUPAC Traditional name
2,6-dimethylanisole
Synonyms
1,3-Dimethyl-2-methoxybenzene
2,6-Dimethylanisole
2,6-Dimethylanisole
2-Methoxy-m-xylene
2-methoxy-1,3-dimethylbenzene
2,6-二甲基苯甲醚
CAS Number
1004-66-6
EC Number
213-723-3
MDL Number
MFCD00008380
Beilstein Number
1858509
PubChem SID
162039978
24893447
PubChem CID
66088

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8424172  LogD (pH = 7.4) 2.8424172 
Log P 2.8424172  Molar Refractivity 42.6036 cm3
Polarizability 16.39294 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
181-182°C expand Show data source
182 °C(lit.) expand Show data source
182°C expand Show data source
Flash Point
152.6 °F expand Show data source
67 °C expand Show data source
67°C expand Show data source
67°C(152°F) expand Show data source
Density
0.962 expand Show data source
0.962 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.503 expand Show data source
1.5030 expand Show data source
n20/D 1.503(lit.) expand Show data source
Hydrophobicity(logP)
3.059 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
R:36/37/38 expand Show data source
Safety Statements
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A 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
95% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)2C6H3OCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208374 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D146404 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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