Home > Compound List > Compound details
54795-27-6 molecular structure
click picture or here to close

5-methylhexa-3,4-dien-1-ol

ChemBase ID: 144453
Molecular Formular: C7H12O
Molecular Mass: 112.16958
Monoisotopic Mass: 112.088815
SMILES and InChIs

SMILES:
CC(=C=CCCO)C
Canonical SMILES:
OCCC=C=C(C)C
InChI:
InChI=1S/C7H12O/c1-7(2)5-3-4-6-8/h3,8H,4,6H2,1-2H3
InChIKey:
JPVXYBRKKQSXLO-UHFFFAOYSA-N

Cite this record

CBID:144453 http://www.chembase.cn/molecule-144453.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methylhexa-3,4-dien-1-ol
IUPAC Traditional name
5-methylhexa-3,4-dien-1-ol
Synonyms
5-Methyl-3,4-hexadien-1-ol
CAS Number
54795-27-6
MDL Number
MFCD19443632
PubChem SID
162238668
PubChem CID
10630457

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
736945 external link Add to cart Please log in.
Data Source Data ID
PubChem 10630457 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.614471  H Acceptors
H Donor LogD (pH = 5.5) 1.3682523 
LogD (pH = 7.4) 1.3682523  Log P 1.3682523 
Molar Refractivity 36.4162 cm3 Polarizability 13.45808 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)
Flash Point
149 °F expand Show data source
65 °C expand Show data source
Density
0.863 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.477 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-52 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C7H12O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 736945 external link
Packaging
500 mg in glass bottle

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