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13494-06-9 molecular structure
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3,4-dimethylcyclopentane-1,2-dione

ChemBase ID: 148502
Molecular Formular: C7H10O2
Molecular Mass: 126.1531
Monoisotopic Mass: 126.06807956
SMILES and InChIs

SMILES:
CC1CC(=O)C(=O)C1C
Canonical SMILES:
CC1CC(=O)C(=O)C1C
InChI:
InChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3
InChIKey:
WGAVDEVFJDQIMZ-UHFFFAOYSA-N

Cite this record

CBID:148502 http://www.chembase.cn/molecule-148502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dimethylcyclopentane-1,2-dione
IUPAC Traditional name
3,4-dimethylcyclopentane-1,2-dione
Synonyms
3,4-Dimethyl-1,2-cyclopentadione
3,4-二甲基-1,2-环戊二酮
CAS Number
13494-06-9
EC Number
236-810-8
MDL Number
MFCD00143063
PubChem SID
24901596
162242677
PubChem CID
61633
FEMA ID
3268
Council of Europe Number
2234
Flavis Number
7.075

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W326801 external link Add to cart Please log in.
Data Source Data ID
PubChem 61633 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.713095  H Acceptors
H Donor LogD (pH = 5.5) 1.718282 
LogD (pH = 7.4) 1.718282  Log P 1.718282 
Molar Refractivity 33.5145 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 Product Information Bioassay(PubChem)
Melting Point
68-72 °C(lit.) expand Show data source
Organoleptic
anise; herbaceous expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
Purity
≥97% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Empirical Formula (Hill Notation)
C7H10O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W326801 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
25 g in glass bottle
Packaged in glass bottles

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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