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18456-87-6 molecular structure
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5-(propan-2-yl)cyclohexane-1,3-dione hydrate

ChemBase ID: 91266
Molecular Formular: C9H16O3
Molecular Mass: 172.22154
Monoisotopic Mass: 172.10994437
SMILES and InChIs

SMILES:
O=C1CC(=O)CC(C1)C(C)C.O
Canonical SMILES:
CC(C1CC(=O)CC(=O)C1)C.O
InChI:
InChI=1S/C9H14O2.H2O/c1-6(2)7-3-8(10)5-9(11)4-7;/h6-7H,3-5H2,1-2H3;1H2
InChIKey:
JYJVWRORYGGPHA-UHFFFAOYSA-N

Cite this record

CBID:91266 http://www.chembase.cn/molecule-91266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(propan-2-yl)cyclohexane-1,3-dione hydrate
IUPAC Traditional name
5-isopropylcyclohexane-1,3-dione hydrate
Synonyms
5-Isopropylcyclohexane-1,3-dione hydrate 97%
5-Isopropyl-1,3-cyclohexanedione
5-异丙基-1,3-环己二酮
CAS Number
18456-87-6
MDL Number
MFCD00150873
PubChem SID
24861163
162077970
PubChem CID
2736694

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736694 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.795603  H Acceptors
H Donor LogD (pH = 5.5) 1.8373259 
LogD (pH = 7.4) 1.692835  Log P 1.8395177 
Molar Refractivity 42.6388 cm3 Polarizability 16.72679 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
63-65 °C(lit.) expand Show data source
85-87°C expand Show data source
Storage Warning
Irritant 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
Purity
99% expand Show data source
Linear Formula
(CH3)2CHC6H7(=O)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 343447 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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