Benzyl tiglate

C₁₂H₁₄O₂CAS 37526-88-8190.24 g/mol

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Properties

Molecular formula: C₁₂H₁₄O₂
Molar mass: 190.24 g/mol
Exact mass: 190.0994 Da
Density: 1.0431 g/mL (at 12 °C)
Boiling point: 139 °C (at 9 Torr)
logP: 2.70Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation36% of notifiers
H319 Causes serious eye irritation36% of notifiers
H335 May cause respiratory irritation36% of notifiers

Aggregated from 189 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

37526-88-8

SMILES

C/C=C(C)C(=O)OCc1ccccc1

InChIKey

QRGSTISKDZCDHV-XCVCLJGOSA-N

InChI

InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+

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Names and synonyms

4 names

2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)-
2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)-
Tiglic acid benzyl ester
NSC 69098

Work with Benzyl tiglate

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

Dibenzyl oxalate7579-36-463 % similar Benzyl methacrylate2495-37-658 % similar Bis(phenylmethyl) carbonate3459-92-553 % similar Benzyl acetate140-11-453 % similar Ethyl tiglate5837-78-553 % similar Dibenzyl pyrocarbonate31139-36-350 % similar Angelic anhydride94487-74-847 % similar Benzyl acetoacetate5396-89-446 % similar

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

Same formula

Cinnamyl propionate103-56-0 1-(4-Methoxyphenyl)-1-penten-3-one104-27-8 4-(4′-Hydroxyphenyl)cyclohexanone105640-07-1 4-Vinylbenzyl glycidyl ether113538-80-0 1-Methyl-7-methoxy-2-tetralone1204-23-5 Ethyl 3-(4-methylphenyl)-2-propenoate20511-20-0 4'-(3-Methyl-2-butyenyloxy)benzaldehyde28090-12-2 3-(4-(1-Methylethyl)phenyl)-2-propenoic acid3368-21-6

Elsewhere

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