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14392-72-4 molecular structure
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1-(4-hydroxyphenyl)heptan-1-one

ChemBase ID: 69751
Molecular Formular: C13H18O2
Molecular Mass: 206.28082
Monoisotopic Mass: 206.13067982
SMILES and InChIs

SMILES:
C(=O)(CCCCCC)c1ccc(cc1)O
Canonical SMILES:
CCCCCCC(=O)c1ccc(cc1)O
InChI:
InChI=1S/C13H18O2/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h7-10,14H,2-6H2,1H3
InChIKey:
MAZPQHJYGKZQEA-UHFFFAOYSA-N

Cite this record

CBID:69751 http://www.chembase.cn/molecule-69751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-hydroxyphenyl)heptan-1-one
IUPAC Traditional name
1-(4-hydroxyphenyl)heptan-1-one
Synonyms
4'-Hydroxyheptanophenone
4-Heptanoylphenol
CAS Number
14392-72-4
MDL Number
MFCD00191523
PubChem SID
162035476
PubChem CID
578426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 578426 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7773824  H Acceptors
H Donor LogD (pH = 5.5) 3.7038667 
LogD (pH = 7.4) 3.5552416  Log P 3.7061386 
Molar Refractivity 61.4726 cm3 Polarizability 23.877089 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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