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5340-85-2 molecular structure
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2,4-dimethyl-4-phenylpentan-2-ol

ChemBase ID: 80364
Molecular Formular: C13H20O
Molecular Mass: 192.2973
Monoisotopic Mass: 192.15141526
SMILES and InChIs

SMILES:
OC(CC(c1ccccc1)(C)C)(C)C
Canonical SMILES:
CC(c1ccccc1)(CC(O)(C)C)C
InChI:
InChI=1S/C13H20O/c1-12(2,10-13(3,4)14)11-8-6-5-7-9-11/h5-9,14H,10H2,1-4H3
InChIKey:
KQSZRLQXRKZELT-UHFFFAOYSA-N

Cite this record

CBID:80364 http://www.chembase.cn/molecule-80364.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dimethyl-4-phenylpentan-2-ol
IUPAC Traditional name
2,4-dimethyl-4-phenylpentan-2-ol
Synonyms
2,4-Dimethyl-2-hydroxy-4-phenylpentane
2,4-Dimethyl-4-phenylpentan-2-ol
CAS Number
5340-85-2
MDL Number
MFCD00109299
PubChem SID
162067484
PubChem CID
219536

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR22873 external link Add to cart Please log in.
Data Source Data ID
PubChem 219536 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.367932  H Acceptors
H Donor LogD (pH = 5.5) 3.2233438 
LogD (pH = 7.4) 3.2233438  Log P 3.2233438 
Molar Refractivity 60.3106 cm3 Polarizability 23.796423 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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