Home > Compound List > Compound details
10042-59-8 molecular structure
click picture or here to close

2-propylheptan-1-ol

ChemBase ID: 177041
Molecular Formular: C10H22O
Molecular Mass: 158.28108
Monoisotopic Mass: 158.16706532
SMILES and InChIs

SMILES:
C(C(CCCCC)CO)CC
Canonical SMILES:
CCCCCC(CCC)CO
InChI:
InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3
InChIKey:
YLQLIQIAXYRMDL-UHFFFAOYSA-N

Cite this record

CBID:177041 http://www.chembase.cn/molecule-177041.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-propylheptan-1-ol
IUPAC Traditional name
1-heptanol, 2-propyl-
Synonyms
2-n-Propyl-1-heptanol
2-Propylheptanol
2-Propylheptyl Alcohol
2-Propyl-1-heptanol
2-正丙基-1-庚醇
CAS Number
10042-59-8
EC Number
233-126-1
MDL Number
MFCD00046768
PubChem SID
164232951
PubChem CID
24847

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24847 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.681564  H Acceptors
H Donor LogD (pH = 5.5) 3.3931382 
LogD (pH = 7.4) 3.3931382  Log P 3.3931382 
Molar Refractivity 49.6115 cm3 Polarizability 19.78336 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)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Light Yellow Oil expand Show data source
RTECS
MJ4800000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

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