1,3-Butyleneglycol dimethacrylate

C₁₂H₁₈O₄CAS 1189-08-8226.27 g/mol

Open in Covalent MOL file

Alkene Ester

Properties

Molecular formula: C₁₂H₁₈O₄
Molar mass: 226.27 g/mol
Exact mass: 226.1205 Da
logP: 2.00Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 6

Hazards

Warning

H315 Causes skin irritation81.8% of notifiers
H317 May cause an allergic skin reaction17.2% of notifiers
H319 Causes serious eye irritation81.8% of notifiers
H335 May cause respiratory irritation19.7% of notifiers

Aggregated from 198 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1189-08-8

SMILES

C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C

InChIKey

VDYWHVQKENANGY-UHFFFAOYSA-N

InChI

InChI=1S/C12H18O4/c1-8(2)11(13)15-7-6-10(5)16-12(14)9(3)4/h10H,1,3,6-7H2,2,4-5H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.15 (d, J = 1.4 Hz, 1H), 6.15 (d, J = 1.4 Hz, 1H), 5.58 (d, J = 1.4 Hz, 1H), 5.58 (d, J = 1.4 Hz, 1H), 4.99 (sext, J = 7.0 Hz, 1H), 4.08 (t, J = 7.0 Hz, 2H), 2.07 (q, J = 7.0 Hz, 2H), 1.71 (s, 3H), 1.71 (s, 3H), 1.26 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.6, 166.6, 137.7, 137.7, 125.4, 125.4, 70.0, 62.1, 36.6, 19.5, 17.2, 17.2.

[M + H]+

[M + H]+ Calcd for C12H19O4 227.1278

[M + Na]+

[M + Na]+ Calcd for C12H18NaO4 249.1097

[M − H]−

[M − H]− Calcd for C12H17O4 225.1132

Elemental analysis

Anal. Calcd for C12H18O4: C, 63.70; H, 8.02.