Diallyl isophthalate

C₁₄H₁₄O₄CAS 1087-21-4246.26 g/mol

Open in Covalent MOL file

Alkene Ester

Properties

Molecular formula: C₁₄H₁₄O₄
Molar mass: 246.26 g/mol
Exact mass: 246.0892 Da
Boiling point: 120–135 °C (at NaN Torr)
logP: 2.37Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 6

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation33.3% of notifiers
H317 May cause an allergic skin reaction33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H400 Very toxic to aquatic life33.3% of notifiers
H410 Very toxic to aquatic life with long lasting effects33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P501

Identifiers

CAS number

1087-21-4

SMILES

C=CCOC(=O)c1cccc(C(=O)OCC=C)c1

InChIKey

OOORLLSLMPBSPT-UHFFFAOYSA-N

InChI

InChI=1S/C14H14O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h3-7,10H,1-2,8-9H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

1,3-Benzenedicarboxylic acid, 1,3-di-2-propen-1-yl ester
Isophthalic acid, diallyl ester
1,3-Benzenedicarboxylic acid, di-2-propenyl ester
Di-2-Propenyl isophthalate
DAP 100 Monomer
DAP Monomer 100
NSC 6098
Daiso DAP 100 monomer

Work with Diallyl isophthalate

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

Triallyl trimellitate2694-54-471 % similar 1,3-Diethyl 1,3-benzenedicarboxylate636-53-356 % similar Allyl phenylacetate1797-74-650 % similar Dimethyl isophthalate1459-93-447 % similar Ethyl m-chlorobenzoate1128-76-345 % similar Ethyl 3-methylbenzoate120-33-245 % similar Ethyl 3-bromobenzoate24398-88-745 % similar Ethyl 3-fluorobenzoate451-02-545 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diallyl terephthalate1026-92-2 Diallyl phthalate131-17-9 Marmesin13849-08-6 (+)-Decursinol23458-02-8 (+)-Columbianetin3804-70-4 Nodakenetin495-32-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook