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3008-43-3 molecular structure
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3-methylcyclohexane-1,2-dione

ChemBase ID: 146780
Molecular Formular: C7H10O2
Molecular Mass: 126.1531
Monoisotopic Mass: 126.06807956
SMILES and InChIs

SMILES:
CC1CCCC(=O)C1=O
Canonical SMILES:
O=C1C(C)CCCC1=O
InChI:
InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3
InChIKey:
JDXJKLGWPNXSHL-UHFFFAOYSA-N

Cite this record

CBID:146780 http://www.chembase.cn/molecule-146780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylcyclohexane-1,2-dione
IUPAC Traditional name
3-methylcyclohexane-1,2-dione
Synonyms
3-Methyl-1,2-cyclohexanedione
3-Methylcyclohexane-1,2-dione
3-甲基-1,2-环己二酮
3-甲基环己烷-1,2-二酮
CAS Number
3008-43-3
EC Number
221-122-2
MDL Number
MFCD00209518
PubChem SID
24901626
162240972
PubChem CID
3321360
FEMA ID
3305
Council of Europe Number
2311
Flavis Number
7.08

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3321360 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.045855  H Acceptors
H Donor LogD (pH = 5.5) 1.8758316 
LogD (pH = 7.4) 1.8758316  Log P 1.8758316 
Molar Refractivity 33.5669 cm3 Polarizability 13.055906 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
57-59°C expand Show data source
61-63 °C(lit.) expand Show data source
Boiling Point
69-72 °C/1 mmHg(lit.) expand Show data source
69-72°C/1mm 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
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Gene Information
human ... ACHE(43), BCHE(590), CES1(1066) expand Show data source
Purity
≥98% expand Show data source
98+% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
NI expand Show data source
Linear Formula
CH3C6H7(=O)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W330507 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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