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2344-70-9 molecular structure
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4-phenylbutan-2-ol

ChemBase ID: 135642
Molecular Formular: C10H14O
Molecular Mass: 150.21756
Monoisotopic Mass: 150.10446507
SMILES and InChIs

SMILES:
CC(CCc1ccccc1)O
Canonical SMILES:
CC(CCc1ccccc1)O
InChI:
InChI=1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKey:
GDWRKZLROIFUML-UHFFFAOYSA-N

Cite this record

CBID:135642 http://www.chembase.cn/molecule-135642.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenylbutan-2-ol
IUPAC Traditional name
2-hydroxy-4-phenylbutane
Synonyms
α-Methyl-benzenepropanol
4-Phenyl-2-butanol
α-甲基苯丙醇
4-苯基-2-丁醇
CAS Number
2344-70-9
EC Number
219-055-9
MDL Number
MFCD00044349
PubChem SID
162229915
24851389
PubChem CID
61302
FEMA ID
2879
Flavis Number
2.036

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 61302 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.652934  H Acceptors
H Donor LogD (pH = 5.5) 2.355701 
LogD (pH = 7.4) 2.355701  Log P 2.355701 
Molar Refractivity 46.6487 cm3 Polarizability 18.258432 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
liquid expand Show data source
Boiling Point
132 °C/14 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
0.970 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5140(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥96.5% expand Show data source
97% expand Show data source
Linear Formula
C6H5CH2CH2CH(OH)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 189685 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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