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3521-91-3 molecular structure
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hept-1-en-4-ol

ChemBase ID: 106755
Molecular Formular: C7H14O
Molecular Mass: 114.18546
Monoisotopic Mass: 114.10446507
SMILES and InChIs

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

Cite this record

CBID:106755 http://www.chembase.cn/molecule-106755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hept-1-en-4-ol
IUPAC Traditional name
1-hepten-4-ol
Synonyms
1-HEPTEN-4-OL
Allyl n-propyl carbinol
1-Hepten-4-ol
1-庚烯-4-醇
CAS Number
3521-91-3
EC Number
222-535-0
MDL Number
MFCD00021933
PubChem SID
162094532
PubChem CID
19040

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19040 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.5172  H Acceptors
H Donor LogD (pH = 5.5) 1.885 
LogD (pH = 7.4) 1.885  Log P 1.885 
Molar Refractivity 35.7228 cm3 Polarizability 14.010049 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
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
Safety Statements
7-26-33-37-60 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 - 05201318 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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