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Molecule
ID:79466
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₇H₈O₂
Molecular Mass
124.13722
Exact Mass
124.0524295
Charge
0
InChI
InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3
InChIKey
IXYLIUKQQQXXON-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)oc(=O)c1
Isomeric Smiles
o1c(=O)cc(cc1C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.1914564
LogD (pH = 7.4)
1.1914564
Log P
1.1914564
Molar Refractivity
36.1966
Polarizability
13.178455
Polar Surface Area
26.3
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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Bioactivity
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General Information
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RDKit
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IUPAC name
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IUPAC Traditional name
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Physical Property
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Pharmacology Properties
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Product Information
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Molecular Spectra
Molecule Details
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Academic Data
PubChem
12662
Commercial Catalog
Apollo Scientific
OR21936
Sigma Aldrich
370207
Names and Identifiers
Synonyms
4,6-dimethyl-2H-pyran-2-one
4,6-二甲基-2-吡喃酮
4,6-二甲基-2H-吡喃-2-酮
4,6-Dimethyl-2H-pyran-2-one
4,6-Dimethyl-α-pyrone
IUPAC name
4,6-dimethyl-2H-pyran-2-one
IUPAC Traditional name
2H-pyran-2-one, 4,6-dimethyl-
Registration numbers
PubChem SID
162044229
24863064
PubChem CID
12662
MDL Number
MFCD00075555
EC Number
211-618-7
CAS Number
675-09-2
Molecule Details
Sigma Aldrich
370207
Packaging
5 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
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PubChem SID
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PubChem CID
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MDL Number
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EC Number
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CAS Number
Properties
Physical Property
Flash Point
>113 °C
Source
>235.4 °F
Source
Melting Point
48-50 °C(lit.)
Source
Pharmacology Properties
Gene Information
human ... CYP1A2(1544)
Source
Safety Information
MSDS Link
Download link
Source
3
Source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
Source
UQ0700000
Source
Product Information
99%
Source
C7H8O2
Source
German water hazard class
Personal Protective Equipment
RTECS
Purity
Empirical Formula (Hill Notation)