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59671-45-3 molecular structure
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1-(1-hydroxycyclohexyl)-3,3-dimethylbutan-2-one

ChemBase ID: 311064
Molecular Formular: C12H22O2
Molecular Mass: 198.30188
Monoisotopic Mass: 198.16197994
SMILES and InChIs

SMILES:
C(=O)(CC1(O)CCCCC1)C(C)(C)C
Canonical SMILES:
O=C(C(C)(C)C)CC1(O)CCCCC1
InChI:
InChI=1S/C12H22O2/c1-11(2,3)10(13)9-12(14)7-5-4-6-8-12/h14H,4-9H2,1-3H3
InChIKey:
QPRRZURRQSJTQR-UHFFFAOYSA-N

Cite this record

CBID:311064 http://www.chembase.cn/molecule-311064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-hydroxycyclohexyl)-3,3-dimethylbutan-2-one
IUPAC Traditional name
1-(1-hydroxycyclohexyl)-3,3-dimethylbutan-2-one
Synonyms
1-(1-hydroxycyclohexyl)-3,3-dimethylbutan-2-one
CAS Number
59671-45-3
MDL Number
MFCD05863688

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0486202  LogD (pH = 7.4) 3.0486202 
Log P 3.0486202  Molar Refractivity 57.2026 cm3
Polarizability 22.792774 Å3 Polar Surface Area 37.3 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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