Home > Compound List > Compound details
19549-74-7 molecular structure
click picture or here to close

3,5-dimethylheptan-3-ol

ChemBase ID: 295652
Molecular Formular: C9H20O
Molecular Mass: 144.2545
Monoisotopic Mass: 144.15141526
SMILES and InChIs

SMILES:
CCC(C)CC(C)(CC)O
Canonical SMILES:
CCC(CC(CC)(O)C)C
InChI:
InChI=1S/C9H20O/c1-5-8(3)7-9(4,10)6-2/h8,10H,5-7H2,1-4H3
InChIKey:
NOSOEGQGQOMHBF-UHFFFAOYSA-N

Cite this record

CBID:295652 http://www.chembase.cn/molecule-295652.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethylheptan-3-ol
IUPAC Traditional name
3,5-dimethylheptan-3-ol
Synonyms
Ethyl methyl 2-methylbutyl carbinol
3,5-Dimethyl-3-heptanol, erythro + threo
3,5-二甲基-3-庚醇, 赤式+苏式
CAS Number
19549-74-7
MDL Number
MFCD00046585
PubChem SID
180681183
PubChem CID
140546

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
B20896 external link Add to cart Please log in.
Data Source Data ID
PubChem 140546 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.347185  H Acceptors
H Donor LogD (pH = 5.5) 2.7565837 
LogD (pH = 7.4) 2.7565837  Log P 2.7565837 
Molar Refractivity 44.8655 cm3 Polarizability 17.937511 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) 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

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