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3208-25-1 molecular structure
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7-phenylheptan-1-ol

ChemBase ID: 302295
Molecular Formular: C13H20O
Molecular Mass: 192.2973
Monoisotopic Mass: 192.15141526
SMILES and InChIs

SMILES:
c1ccc(cc1)CCCCCCCO
Canonical SMILES:
OCCCCCCCc1ccccc1
InChI:
InChI=1S/C13H20O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11,14H,1-3,5,8-9,12H2
InChIKey:
UXMUSYTXSNVRMW-UHFFFAOYSA-N

Cite this record

CBID:302295 http://www.chembase.cn/molecule-302295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-phenylheptan-1-ol
IUPAC Traditional name
7-phenylheptan-1-ol
Synonyms
7-Phenyl-1-heptanol
7-苯基-1-庚醇
CAS Number
3208-25-1
MDL Number
MFCD00037315
Beilstein Number
1865431

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 16.843943  H Acceptors
H Donor LogD (pH = 5.5) 3.7174006 
LogD (pH = 7.4) 3.7174006  Log P 3.7174006 
Molar Refractivity 60.6339 cm3 Polarizability 23.798323 Å3
Polar Surface Area 20.23 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
115-117°C/0.5mm expand Show data source
Density
0.962 expand Show data source
Refractive Index
1.5080 expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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