3-(4-(1-Methylethyl)phenyl)-2-propenoic acid

C₁₂H₁₄O₂CAS 3368-21-6190.24 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid

Properties

Molecular formula: C₁₂H₁₄O₂
Molar mass: 190.24 g/mol
Exact mass: 190.0994 Da
Melting point: 165 °C
logP: 2.91Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed88.6% of notifiers
H315 Causes skin irritation11.4% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H335 May cause respiratory irritation11.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

3368-21-6

SMILES

CC(C)c1ccc(C=CC(=O)O)cc1

InChIKey

SJDOOXOUSJDYFE-UHFFFAOYSA-N

InChI

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

Characterization data

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

[M + H]+

[M + H]+ Calcd for C12H15O2 191.1067

[M + Na]+

[M + Na]+ Calcd for C12H14NaO2 213.0886

[M − H]−

[M − H]− Calcd for C12H13O2 189.0921

Elemental analysis

Anal. Calcd for C12H14O2: C, 75.76; H, 7.42.

Weigh it out

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

Names and synonyms

8 names

3-[4-(1-Methylethyl)phenyl]-2-propenoic acid
2-Propenoic acid, 3-[4-(1-methylethyl)phenyl]-
Cinnamic acid, p-isopropyl-
p-Isopropylcinnamic acid
4-Isopropylcinnamic acid
NSC 216
3-(4-Isopropylphenyl)-2-propenoic acid
3-(4-Isopropylphenyl)acrylic acid

Work with 3-(4-(1-Methylethyl)phenyl)-2-propenoic acid

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

p-Phenylenediacrylic acid16323-43-669 % similar 4-Methylcinnamic acid1866-39-362 % similar 3-(4-Formylphenyl)-2-propenoic acid23359-08-259 % similar (E)-P-Coumaric acid501-98-459 % similar p-Coumaric acid7400-08-059 % similar (E)-Cinnamic acid140-10-358 % similar Cinnamic acid621-82-958 % similar 4-Bromocinnamic acid1200-07-357 % 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 Benzyl tiglate37526-88-8

Elsewhere

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