1-(4-(Acetyloxy)-3-((acetyloxy)methyl)phenyl)ethanone

C₁₃H₁₄O₅CAS 24085-06-1250.25 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₄O₅
Molar mass: 250.25 g/mol
Exact mass: 250.0841 Da
Boiling point: 150–160 °C (at 0.3 Torr)
logP: 1.88Crippen estimate
Polar surface area: 69.7 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 4

Hazards

Danger

H302 Harmful if swallowedAcute toxicity, oral
H317 May cause an allergic skin reactionSensitization, Skin
H318 Causes serious eye damageSerious eye damage/eye irritation
H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 607-556-00-9), via PubChem.

Precautionary statements

P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P319, P321, P330, P333+P317, P362+P364, P391, P501

Identifiers

CAS number

24085-06-1

SMILES

CC(=O)OCc1cc(C(C)=O)ccc1OC(C)=O

InChIKey

FMKMEWWKBLDKST-UHFFFAOYSA-N

InChI

InChI=1S/C13H14O5/c1-8(14)11-4-5-13(18-10(3)16)12(6-11)7-17-9(2)15/h4-6H,7H2,1-3H3

Weigh it out

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

Names and synonyms

6 names

1-[4-(Acetyloxy)-3-[(acetyloxy)methyl]phenyl]ethanone
Ethanone, 1-[4-(acetyloxy)-3-[(acetyloxy)methyl]phenyl]-
Acetophenone, 4′-hydroxy-3′-(hydroxymethyl)-, diacetate
4-Acetoxy-3-((acetoxy)methyl)acetophenone
2-Acetoxy-5-acetylbenzyl acetate
[5-Acetyl-2-(acetyloxy)phenyl]methyl acetate

Work with 1-(4-(Acetyloxy)-3-((acetyloxy)methyl)phenyl)ethanone

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

1-(2,3-Dihydro-5-benzofuranyl)ethanone90843-31-552 % similar 1-[4-(Acetyloxy)phenyl]ethanone13031-43-151 % similar 1-[3-(Acetyloxy)phenyl]ethanone2454-35-550 % similar 6-Acetyltetralin774-55-050 % similar 1-[3-(Chloromethyl)-4-methoxyphenyl]ethan-1-one62581-82-249 % similar 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanone2879-20-149 % similar 5-Acetyl-1,3-benzodioxole3162-29-649 % similar 5-Acetyl-1,3-phenylene diacetate35086-59-048 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(3-(Acryloyloxy)propoxy)benzoic acid245349-46-6 Pmk ethyl glycidate28578-16-7 Citrinin518-75-2 1,3-Dimethyl 2-[(4-methoxyphenyl)methylene]propanedioate7443-25-6

Elsewhere

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