3,4-Methylenedioxyphenylpropan-2-one

C₁₀H₁₀O₃CAS 4676-39-5178.19 g/mol

Open in Covalent MOL file

Acetal Ether Ketone

Properties

Molecular formula: C₁₀H₁₀O₃
Molar mass: 178.19 g/mol
Exact mass: 178.0630 Da
Melting point: 87–88 °C
Boiling point: 156 °C (at 11 Torr)
logP: 1.55Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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

4676-39-5

SMILES

CC(=O)Cc1ccc2c(c1)OCO2

InChIKey

XIYKRJLTYKUWAM-UHFFFAOYSA-N

InChI

InChI=1S/C10H10O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5H,4,6H2,1H3

Weigh it out

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

Names and synonyms

15 names · show all

2-Propanone, 1-(1,3-benzodioxol-5-yl)-
2-Propanone, 1-[3,4-(methylenedioxy)phenyl]-
2-Propanone, [3,4-(methylenedioxy)phenyl]-
1-(1,3-Benzodioxol-5-yl)-2-propanone
1-(Acetonyl)-3,4-methylenedioxybenzene
5-Acetonyl-1,3-benzodioxole
3,4-Methylenedioxybenzyl methyl ketone
Methyl piperonyl ketone
3,4-Methylenedioxyphenyl-2-propanone
1-(3,4-Methylenedioxyphenyl)-2-propanone
3,4-Methylenedioxyphenylacetone
(1,3-Benzodioxolan-5-yl)acetone
NSC 16688
1-(2H-1,3-Benzodioxol-5-yl)propan-2-one
1-(Benzo[d][1,3]dioxol-5-yl)propan-2-one

Work with 3,4-Methylenedioxyphenylpropan-2-one

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

Dulcinyl55418-52-571 % similar (3,4-Dimethoxyphenyl)acetone776-99-866 % similar 1,3-Benzodioxole-5-acetic acid2861-28-161 % similar Piperonyl acetate326-61-458 % similar Guaiacylacetone2503-46-055 % similar 1-(3,4-Dihydroxyphenyl)-2-propanone2503-44-851 % similar 5-Acetyl-1,3-benzodioxole3162-29-651 % similar 1,3-Benzodioxole-5-propanoic acid2815-95-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

trans-2-Methoxycinnamic acid1011-54-7 1-[4-(Acetyloxy)phenyl]ethanone13031-43-1 Ethyl benzoylformate1603-79-8 3-Methoxycinnamic acid17570-26-2 5-(2-Furyl)cyclohexane-1,3-dione1774-11-4 Methyl 4-hydroxycinnamate19367-38-5 3-Benzoylpropionic acid2051-95-8 2-(Acetyloxy)-1-phenylethanone2243-35-8

Elsewhere

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