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31039-88-0 molecular structure
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3-(dimethylamino)-5,5-dimethylcyclohex-2-en-1-one

ChemBase ID: 150296
Molecular Formular: C10H17NO
Molecular Mass: 167.24808
Monoisotopic Mass: 167.13101417
SMILES and InChIs

SMILES:
CC1(CC(=CC(=O)C1)N(C)C)C
Canonical SMILES:
O=C1C=C(CC(C1)(C)C)N(C)C
InChI:
InChI=1S/C10H17NO/c1-10(2)6-8(11(3)4)5-9(12)7-10/h5H,6-7H2,1-4H3
InChIKey:
XHNTVKASLQLNFM-UHFFFAOYSA-N

Cite this record

CBID:150296 http://www.chembase.cn/molecule-150296.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(dimethylamino)-5,5-dimethylcyclohex-2-en-1-one
IUPAC Traditional name
3-(dimethylamino)-5,5-dimethylcyclohex-2-en-1-one
Synonyms
3-(Dimethylamino)-5,5-dimethyl-2-cyclohexen-1-one
3-(二甲氨基)-5,5-二甲基-2-环己烯-1-酮
CAS Number
31039-88-0
MDL Number
MFCD00134485
PubChem SID
24863613
162244457
PubChem CID
141609

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
379107 external link Add to cart Please log in.
Data Source Data ID
PubChem 141609 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.06954135  LogD (pH = 7.4) 1.283655 
Log P 1.424777  Molar Refractivity 52.1375 cm3
Polarizability 19.386324 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
95-96 °C(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
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C10H17NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 379107 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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