Standard Compound Records

Database Entry: cq_08628

2D-Structure

3D-Structure

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Basic Information

Name:Resorcinol monoacetate
Synonyms:Resorcinol monoacetate;1,3-Benzenediol, monoacetate;102-29-4;3-Acetoxyphenol;3-Hydroxyphenyl acetate;4-06-00-05672 (Beilstein Handbook Reference);AI3-02359;Acetylresorcinol;BRN 1865490;EINECS 203-022-0;Euresol;NSC 40511;RESORCINOL MONOACETATE;Remonol;Resorcinol Monoacetate [USAN];Resorcinol acetate;Resorcinol, monoacetate;Resorcitate;m-Hydroxyphenyl acetate;acetic acid (3-hydroxyphenyl) ester;(3-hydroxyphenyl) ethanoate;(3-hydroxyphenyl) acetate;3-hydroxyphenylacetate;m-hydroxyphenylacetic acid;3-hydroxyphenylacetic acid;m-hydroxyphenylacetate
Molecular Weight:152.14732
Formula:C8H8O3
CAS:102-29-4
Isomeric SMILES:CC(=O)OC1=CC=CC(=C1)O
Canonical SMILES:CC(=O)OC1=CC=CC(=C1)O
InChI:InChI=1/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3
Experimental Water Solubility:
Predicted Water Solubility:2.51E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):1.23 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.81 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C12064
PubChem SID:150686
PubChem CID:5055
ChemIDplus:000102294
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|3-HYDROXYPHENYLACETATE|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1191716,6,7,81120.3N_AN_AN_A
2C3121013,14,222130.5N_AN_AN_A
3C3131112,17,333112.5N_AN_AN_A
4C3141212,18,444114.0N_AN_AN_A
5C3151317,18,555109.5N_AN_AN_A
6C4171513,15,1077159.0N_AN_AN_A
7C4181614,15,1188152.5N_AN_AN_A
8C4161419,9,1166169.0N_AN_AN_A
9O10817,11010N_AN_AN_AN_A
10O971699N_AN_AN_AN_A
11O11918,161111N_AN_AN_AN_A
12H6619N_AN_A2.08N_AN_AN_A
13H7619N_AN_A2.08N_AN_AN_A
14H8619N_AN_A2.08N_AN_AN_A
15H2212N_AN_A7.06N_AN_AN_A
16H3313N_AN_A6.54N_AN_AN_A
17H4414N_AN_A6.63N_AN_AN_A
18H5515N_AN_A6.54N_AN_AN_A
19H1110N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:152.047344123
C13N14 Mass data:160.074182826
C12N15 Mass data:152.047344123
C13N15 Mass data:160.074182826

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:
Comments: drug