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22135-49-5 molecular structure
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(1S)-1-phenylbutan-1-ol

ChemBase ID: 145320
Molecular Formular: C10H14O
Molecular Mass: 150.21756
Monoisotopic Mass: 150.10446507
SMILES and InChIs

SMILES:
CCC[C@@H](c1ccccc1)O
Canonical SMILES:
CCC[C@@H](c1ccccc1)O
InChI:
InChI=1S/C10H14O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6H2,1H3/t10-/m0/s1
InChIKey:
HQRWWHIETAKIMO-JTQLQIEISA-N

Cite this record

CBID:145320 http://www.chembase.cn/molecule-145320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-phenylbutan-1-ol
IUPAC Traditional name
(1S)-1-phenylbutan-1-ol
Synonyms
(S)-(-)-α-Propylbenzyl alcohol
(S)-(-)-1-Phenyl-1-butanol
(S)-(-)-α-丙基苯甲醇
(S)-(-)-1-苯基-1-丁醇
CAS Number
22135-49-5
MDL Number
MFCD00064282
Beilstein Number
2043698
PubChem SID
162239526
24859073
PubChem CID
179386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 179386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.485518  H Acceptors
H Donor LogD (pH = 5.5) 2.5895622 
LogD (pH = 7.4) 2.5895622  Log P 2.5895622 
Molar Refractivity 46.4177 cm3 Polarizability 18.332682 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)
Melting Point
44-48 °C expand Show data source
45-47 °C(lit.) expand Show data source
Boiling Point
120 °C/0.05 mmHg(lit.) expand Show data source
Flash Point
103 °C expand Show data source
217.4 °F expand Show data source
Optical Rotation
[α]20/D -51.0±2°, c = 5% in chloroform expand Show data source
[α]21/D -48.6°, c = 5 in chloroform 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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (sum of enantiomers, GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Optical Purity
ee: 99% (GLC) expand Show data source
enantiomeric ratio: >99:1 expand Show data source
Linear Formula
CH3CH2CH2CH(C6H5)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 317322 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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