Standard Compound Records

Database Entry: cq_04231

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:2-Hydroxyacetophenone;omega-Hydroxyacetophenone
Synonyms:2-Hydroxyacetophenone;omega-Hydroxyacetophenone;2-Hydroxy-1-phenylethan-1-one;582-24-1;AI3-15121;Acetophenone, 2-hydroxy- (8CI);Benzoylcarbinol;EINECS 209-480-8;Ethanone, 2-hydroxy-1-phenyl-;Glycolophenone;Methanol, benzoyl-;NSC 171232;Phenacyl alcohol;2-hydroxy-1-phenyl-ethanone;alpha-Hydroxyacetophenone
Molecular Weight:136.14792
Formula:C8H8O2
CAS:582-24-1
Isomeric SMILES:C1=CC=C(C=C1)C(=O)CO
Canonical SMILES:C1=CC=C(C=C1)C(=O)CO
InChI:InChI=1/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
Experimental Water Solubility:
Predicted Water Solubility:1.06E+005 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.21 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C07189
PubChem SID:210610
PubChem CID:68490
ChemIDplus:000582241
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0276|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C311812,13,211133.0N_AN_AN_A
2C312911,14,322128.5N_AN_AN_A
3C313911,15,432128.5N_AN_AN_A
4C3141012,17,544129.0N_AN_AN_A
5C3151013,17,654129.0N_AN_AN_A
6C2181316,10,7,86667.7N_AN_AN_A
7C4171214,15,1677136.5N_AN_AN_A
8C4161118,17,988198.5N_AN_AN_A
9O10718,199N_AN_AN_AN_A
10O96161010N_AN_AN_AN_A
11H7518N_AN_A4.79N_AN_AN_A
12H8518N_AN_A4.79N_AN_AN_A
13H2211N_AN_A7.64N_AN_AN_A
14H3312N_AN_A7.55N_AN_AN_A
15H4313N_AN_A7.55N_AN_AN_A
16H5414N_AN_A7.97N_AN_AN_A
17H6415N_AN_A7.97N_AN_AN_A
18H1110N_AN_A5.56N_AN_AN_A

Mass Spectra related

C12N14 Mass data:136.052429501
C13N14 Mass data:144.079268203
C12N15 Mass data:136.052429501
C13N15 Mass data:144.079268203

Miscellanea

Order_Status:DONE
Organism:bur; map; azo; ko
Location:Fridge C UW Box 5 F6
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: