Home > Compound List > Compound details
MFCD00020120 molecular structure
click picture or here to close

4-propylbenzene-1,3-diol

ChemBase ID: 92415
Molecular Formular: C9H12O2
Molecular Mass: 152.19038
Monoisotopic Mass: 152.08372962
SMILES and InChIs

SMILES:
Oc1cc(c(cc1)CCC)O
Canonical SMILES:
CCCc1ccc(cc1O)O
InChI:
InChI=1S/C9H12O2/c1-2-3-7-4-5-8(10)6-9(7)11/h4-6,10-11H,2-3H2,1H3
InChIKey:
DJDHQJFHXLBJNF-UHFFFAOYSA-N

Cite this record

CBID:92415 http://www.chembase.cn/molecule-92415.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-propylbenzene-1,3-diol
IUPAC Traditional name
4-propyl-benzene-1,3-diol
Synonyms
4-Propylbenzene-1,3-diol 97%
MDL Number
MFCD00020120
PubChem SID
162079113
PubChem CID
87874

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR9023 external link Add to cart Please log in.
Data Source Data ID
PubChem 87874 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.553259  H Acceptors
H Donor LogD (pH = 5.5) 2.7686357 
LogD (pH = 7.4) 2.7656498  Log P 2.768674 
Molar Refractivity 44.263 cm3 Polarizability 16.98088 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle