Triethyl 4-phosphonocrotonate

C₁₀H₁₉O₅PCAS 10236-14-3250.23 g/mol

Open in Covalent MOL file

Alkene Ester Phosphonate

Properties

Molecular formula: C₁₀H₁₉O₅P
Molar mass: 250.23 g/mol
Exact mass: 250.0970 Da
logP: 2.37Crippen estimate
Polar surface area: 61.8 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 8
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

10236-14-3

SMILES

CCOC(=O)/C=C/CP(=O)(OCC)OCC

InChIKey

LXLODBXSCRTXFG-BQYQJAHWSA-N

InChI

InChI=1S/C10H19O5P/c1-4-13-10(11)8-7-9-16(12,14-5-2)15-6-3/h7-8H,4-6,9H2,1-3H3/b8-7+

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Names and synonyms

1 names

Triethyl 4-phosphonocrotonate, mixture of isomers

Work with Triethyl 4-phosphonocrotonate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diethyl maleate141-05-955 % similar Diethyl fumarate623-91-655 % similar Ethyl 4-hydroxycrotonate10080-68-953 % similar Ethyl trans-2-hexenoate27829-72-753 % similar Ethyl (E)-4-bromobut-2-enoate37746-78-453 % similar Ethyl trans-crotonate623-70-150 % similar Ethyl (E)-2-octenoate7367-82-049 % similar Triethyl phosphonoacetate867-13-049 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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