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Home> Hot Product Listed P   > Phosphonic acid,P-(3,3-diethoxypropyl)-, diethyl ester
127-47-9 structure

Phosphonic acid,P-(3,3-diethoxypropyl)-, diethyl ester

Iupac Name:[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CAS No.:127-47-9
EINECS(EC#): 290-216-3
Molecular Weight:328.496
Molecular Formula:C38H54N6O2 (isomer)
Names and Identifiers
Synonyms

3-(diethoxyphosphoryl)propanaldehyde diethyl acetal 3,3-DIETHOXYPROPYL PHOSPHONATE diethyl 3-diethoxyphosphoryl-1,1-diethoxypropane 3-diethoxyphosphoryl-1,1-diethoxy-propane AC1L73IT AKOS017343415 BC684973 CHEMBL102691 CJ-24654 CTK4C6888 diethyl (2,2-diethoxypropyl)phosphonate Diethyl (3,3-diethoxyprop-1-yl)phosphonate DIETHYL (3,3-DIETHOXYPROPYL)PHOSPHONATE Diethyl (3,3-diethoxypropyl)phosphonate, stabilized with max. 1% w/w Na2CO3, 95% Diethyl (3,3-diethoxypropyl)phosphonate,95%,stabilized with max. 1% w/w Na2CO3 diethyl 3,3-diethoxypropylphosphonate Diethyl(3,3-diethoxypropyl)phosphonate Diethyl(3,3-diethoxypropyl)phosphonate, stabilized, 98 % diethyl(3,3-diethoxypropyl)phosphonate95+% DTXSID90316965 I14-93699 mfcd00800259 MOLPORT-001-759-621 NSC 309693 nsc309693 nsc-309693 OR027517 OR10705 OR224099 Phosphonicacid, (2-formylethyl)-, diethyl ester, diethyl acetal (7CI,8CI) Phosphonicacid, (3,3-diethoxypropyl)-, diethyl ester (9CI) SCHEMBL5918893 ZINC1568896 zx-at018307

Inchi
InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+
InChkey
QGNJRVVDBSJHIZ-QHLGVNSISA-N
Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C
Isomers Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/COC(=O)C)/C)/C
Properties
Appearance
Clear light yellow to orange liquid
Melting Point
58℃
Boiling Point
421.6°C at 760 mmHg
Vapour
0mmHg at 25°C
Refractive Index
1.547-1.555
Flash Point
76.3°C
Safety and Handling
Risk Statements
R38;R63
Safety Statements
S36/37;S45
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 0_10 view >
Registered companies:
Registrant / Supplier details Latest dossier received
BASF SE 2010
CHEMICAL INSPECTION & REGULATION SERVICE LIMITED 2010
OLON Spa 2017
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:328.496g/mol
  • Molecular Formula:C38H54N6O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.3
  • Exact Mass:328.24
  • Monoisotopic Mass:328.24
  • Complexity:596
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3A^2
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:4
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICCAAABACI AiDSCAAAAAAgAAAICAAAAAgIBAIAIQACEAAAgAAIoAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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