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15916-48-0 molecular structure
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diethyl (but-3-en-1-yl)phosphonate

ChemBase ID: 141897
Molecular Formular: C8H17O3P
Molecular Mass: 192.192541
Monoisotopic Mass: 192.09153103
SMILES and InChIs

SMILES:
CCOP(=O)(CCC=C)OCC
Canonical SMILES:
CCOP(=O)(OCC)CCC=C
InChI:
InChI=1S/C8H17O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h4H,1,5-8H2,2-3H3
InChIKey:
NUDGAPYPOAQVLP-UHFFFAOYSA-N

Cite this record

CBID:141897 http://www.chembase.cn/molecule-141897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diethyl (but-3-en-1-yl)phosphonate
IUPAC Traditional name
diethyl but-3-en-1-ylphosphonate
Synonyms
P-3-Buten-1-yl-phosphonic acid diethyl ester
Diethyl 3-butenylphosphonate
3-丁烯基磷羧酸乙酯
CAS Number
15916-48-0
MDL Number
MFCD06200726
PubChem SID
162236130
24883099
PubChem CID
10997850

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
640522 external link Add to cart Please log in.
Data Source Data ID
PubChem 10997850 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6189991  LogD (pH = 7.4) 1.6189991 
Log P 1.6189991  Molar Refractivity 49.6813 cm3
Polarizability 19.91325 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
55 °C/0.55 mmHg(lit.) expand Show data source
Flash Point
105 °C expand Show data source
221 °F expand Show data source
Density
1.005 g/mL at 25 °C(lit.) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2810 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
Linear Formula
CH2=CHCH2CH2PO(OCH2CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 640522 external link
Packaging
1, 10 g in glass bottle
Application
Reactant for synthesis of:
• Bicyclo[3.3.1]alkenone framework compounds by gold-catalyzed Diels-Alder reactions1
• Antiviral C-5-substituted pyrimidine acyclic nucleoside phosphonates selected as human thymidylate kinase substrates2
• Antimalarials via halogenation of di-Et butenylphosphonate3
• Bisphosphonate enynes4Reactant for:
• Remote supramolecular control of catalyst selectivity in hydroformlyation of alkenes5
• Intermolecular metal-catalyzed carbenoid cyclopropanations6
• Chemoenzymatic synthesis of phosphic derivatives of carbohydrates7

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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