5-Methyl-2-phenyl-2-hexenal

C₁₃H₁₆OCAS 21834-92-4188.27 g/mol

Open in Covalent MOL file

Aldehyde Alkene

Properties

Molecular formula: C₁₃H₁₆O
Molar mass: 188.27 g/mol
Exact mass: 188.1201 Da
Density: 0.97–0.976 g/mL
Boiling point: 96–100 °C (at 0.7 Torr)
logP: 3.31Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

Warning

H317 May cause an allergic skin reaction97% of notifiers

Aggregated from 1,491 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

21834-92-4

SMILES

CC(C)CC=C(C=O)c1ccccc1

InChIKey

YURDCJXYOLERLO-UHFFFAOYSA-N

InChI

InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3

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Names and synonyms

5 names

Benzeneacetaldehyde, α-(3-methylbutylidene)-
2-Hexenal, 5-methyl-2-phenyl-
α-(3-Methylbutylidene)benzeneacetaldehyde
2-Phenyl-5-methylhex-2-enal
Cocal

Work with 5-Methyl-2-phenyl-2-hexenal

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

4-Methyl-2-phenyl-2-pentenal26643-91-457 % similar 2-Phenyl-2-butenal4411-89-653 % similar 2-Isopropyl-5-methyl-2-hexenal35158-25-944 % similar Phenylglyoxal1074-12-040 % similar Isobutyl benzoate120-50-340 % similar Atropaldehyde4432-63-739 % similar Isoamyl benzoate94-46-238 % similar α-Methylcinnamaldehyde101-39-337 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(((2,2-Dimethylbut-3-yn-1-yl)oxy)methyl)benzene1092536-54-3 2-Cyclohexylbenzaldehyde128323-04-6 2-Phenylcycloheptan-1-one14996-78-2 4-(4-Methylphenyl)cyclohexanone40503-90-0 4,4-Dimethyl-1-phenyl-1-penten-3-one538-44-3 Cyclohexyl phenyl ketone712-50-5 1-Eth-1-ynyl-4-(pentyloxy)benzene79887-16-4 2-Benzylcyclohexanone946-33-8

Elsewhere

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