Home > Compound List > Compound details
32779-58-1 molecular structure
click picture or here to close

2,6-dimethylhept-6-en-2-ol

ChemBase ID: 157804
Molecular Formular: C9H18O
Molecular Mass: 142.23862
Monoisotopic Mass: 142.1357652
SMILES and InChIs

SMILES:
CC(=C)CCCC(C)(C)O
Canonical SMILES:
CC(=C)CCCC(O)(C)C
InChI:
InChI=1S/C9H18O/c1-8(2)6-5-7-9(3,4)10/h10H,1,5-7H2,2-4H3
InChIKey:
ICHVSYBMEODCOO-UHFFFAOYSA-N

Cite this record

CBID:157804 http://www.chembase.cn/molecule-157804.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethylhept-6-en-2-ol
IUPAC Traditional name
2,6-dimethylhept-6-en-2-ol
Synonyms
2,6-Dimethyl-6-hepten-2-ol
2,6-二甲基-6-庚醇
CAS Number
32779-58-1
MDL Number
MFCD01862906
Beilstein Number
1742422
PubChem SID
162251941
24846476
PubChem CID
520592

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
09868 external link Add to cart Please log in.
Data Source Data ID
PubChem 520592 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.607813  H Acceptors
H Donor LogD (pH = 5.5) 2.330984 
LogD (pH = 7.4) 2.3309844  Log P 2.3309844 
Molar Refractivity 44.72 cm3 Polarizability 17.702093 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)
Density
0.844 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.444 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥96.0% (GC) expand Show data source
Grade
analytical standard expand Show data source
Empirical Formula (Hill Notation)
C9H18O 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