Standard Compound Records

Database Entry: cq_03499

2D-Structure

3D-Structure

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Basic Information

Name:Salicylaldehyde;o-Hydroxybenzaldehyde
Synonyms:Salicylaldehyde;o-Hydroxybenzaldehyde;2-Formylphenol;2-Hydroxybenzaldehyde;4-08-00-00176 (Beilstein Handbook Reference);90-02-8;AI3-02174;BRN 0471388;Benzaldehyde, 2-hydroxy-;Benzaldehyde, o-hydroxy-;CCRIS 7451;EINECS 201-961-0;FEMA No. 3004;HSDB 721;NSC 49178;SAH;SALICYLALDEHYDE;Salicyladehyde;Salicylal;Salicylic aldehyde;o-Formylphenol;2-hydroxybenzaldehyde
Molecular Weight:122.12134
Formula:C7H6O2
CAS:90-02-8
Isomeric SMILES:C1=CC=C(C(=C1)C=O)O
Canonical SMILES:C1=CC=C(C(=C1)C=O)O
InChI:InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
Experimental Water Solubility:1.7E+004 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:10.39 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.81 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.22 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06202
PubChem SID:150015
PubChem CID:6998
ChemIDplus:000090028
CHEBI:16008
HMDB:
PDB Component ID:
MetaCyc ID:|SALICYLALDEHYDE|
UM-BBD ID:|c0337|
BMRB ID:|salicylaldehyde|

NMR related

MMCD Experimental_NMR: expnmr_00691 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3111110,13,411122.0N_AN_A119.9
2C3101011,12,322136.0N_AN_A136.9
3C3131311,15,633131.5N_AN_A133.8
4C3121210,14,544116.5N_AN_A117.6
5C39915,7,255191.0N_AN_A196.7
6C4151513,9,1466129.0N_AN_A120.9
7C4141412,15,877162.0N_AN_A161.6
8O8814,199N_AN_AN_AN_A
9O77988N_AN_AN_AN_A
10H4411N_AN_A7.01N_AN_AN_A
11H3310N_AN_A7.46N_AN_AN_A
12H6613N_AN_A7.64N_AN_AN_A
13H5512N_AN_A6.92N_AN_AN_A
14H229N_AN_A10.25N_AN_AN_A
15H118N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:122.036779437
C13N14 Mass data:129.060263301
C12N15 Mass data:122.036779437
C13N15 Mass data:129.060263301

Miscellanea

Order_Status:DONE
Organism:bme; bur; map; ko; bmel29459; bpse28450; meta; bpl
Location:Fridge C UW Box 4 F1
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: