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99999-11-4 molecular structure
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hept-2-en-4-ol

ChemBase ID: 112344
Molecular Formular: C7H14O
Molecular Mass: 114.18546
Monoisotopic Mass: 114.10446507
SMILES and InChIs

SMILES:
CCCC(O)/C=C/C
Canonical SMILES:
CCCC(/C=C/C)O
InChI:
InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3,5,7-8H,4,6H2,1-2H3
InChIKey:
DODCYMXUZOEOQF-UHFFFAOYSA-N

Cite this record

CBID:112344 http://www.chembase.cn/molecule-112344.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hept-2-en-4-ol
(2E)-hept-2-en-4-ol
IUPAC Traditional name
hept-2-en-4-ol
(2E)-hept-2-en-4-ol
Synonyms
2-HEPTEN-4-OL
1-Propenyl n-propyl carbinol
2-Hepten-4-ol, (E)+(Z)
2-庚烯-4-醇, (E)+(Z)
CAS Number
99999-11-4
4798-59-8
MDL Number
MFCD00021932
PubChem SID
162098177
PubChem CID
5366235

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5366235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.810078  H Acceptors
H Donor LogD (pH = 5.5) 1.9829738 
LogD (pH = 7.4) 1.9829738  Log P 1.9829738 
Molar Refractivity 36.6413 cm3 Polarizability 14.010049 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)
Boiling Point
152°C expand Show data source
Density
0.84 g/ml expand Show data source
Refractive Index
1.4362 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN1987 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
R:10 expand Show data source
Safety Statements
26-37-60 expand Show data source
S:9-16-29 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05223578 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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