Hydroxytyrosol acetate

C10H12O4CAS 69039-02-7196.20 g/mol

Open in Covalent MOL file
OOOHOH
EsterPhenol

Properties

Molecular formula
C10H12O4
Molar mass
196.20 g/mol
Exact mass
196.0736 Da
logP
1.20Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
69039-02-7
SMILES
CC(=O)OCCC1=CC(=C(C=C1)O)O
InChIKey
FGJGLFPNIZXRLV-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-7(11)14-5-4-8-2-3-9(12)10(13)6-8/h2-3,6,12-13H,4-5H2,1H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.65 (m, J = 7.7, 1.6 Hz, 1H), 6.62 (m, J = 7.7 Hz, 1H), 6.54 (d, J = 1.6 Hz, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 4.43 (t, J = 7.0 Hz, 2H), 3.03 (t, J = 7.0 Hz, 2H), 2.05 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.4, 142.4, 139.7, 138.1, 121.8, 116.9, 116.4, 70.1, 35.7, 20.3.
[M + H]+
[M + H]+ Calcd for C10H13O4 197.0808
[M + Na]+
[M + Na]+ Calcd for C10H12NaO4 219.0628
[M − H]−
[M − H]− Calcd for C10H11O4 195.0663
Elemental analysis
Anal. Calcd for C10H12O4: C, 61.22; H, 6.17.

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Work with Hydroxytyrosol acetate

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

Phenethyl acetate103-45-758 % similar 1-(3,4-Dihydroxyphenyl)-2-propanone2503-44-851 % similar Dihydrocaffeic acid1078-61-150 % similar 3-Phenylpropyl acetate122-72-549 % similar Hydroxytyrosol10597-60-146 % similar D-Dopa5796-17-845 % similar DOPA59-92-745 % similar DL-Dopa63-84-345 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(4-Hydroxymethylphenoxy)propionic acid101366-61-4 Dihydroferulic acid1135-23-5 2-(4-Methoxyphenoxy)propionic acid13794-15-5 2,5-Dimethoxyphenylacetic acid1758-25-4 2'-Hydroxy-4',5'-dimethoxyacetophenone20628-06-2 Methyl 2,6-dimethoxybenzoate2065-27-2 2,3,4-Trimethoxybenzaldehyde2103-57-3 Methyl 3,5-dimethoxybenzoate2150-37-0

Elsewhere

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