Standard Compound Records

Database Entry: cq_00444

2D-Structure

3D-Structure

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Basic Information

Name:4-Hydroxybenzaldehyde;p-Hydroxybenzaldehyde
Synonyms:4-Hydroxybenzaldehyde;p-Hydroxybenzaldehyde;123-08-0;4-08-00-00251 (Beilstein Handbook Reference);4-Formylphenol;4-HYDROXYBENZALDEHYDE;AI3-15366;BRN 0471352;Benzaldehyde, 4-hydroxy-;Benzaldehyde, p-hydroxy-;EINECS 204-599-1;NSC 2127;Parahydroxybenzaldehyde;USAF M-6;p-Formylphenol;p-Oxybenzaldehyde;4-hydroxybenzaldehyde
Molecular Weight:122.12134
Formula:C7H6O2
CAS:123-08-0
Isomeric SMILES:C1=CC(=CC=C1C=O)O
Canonical SMILES:C1=CC(=CC=C1C=O)O
InChI:InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
Experimental Water Solubility:8450 mg/L [JIN,LJ ET AL. (1998)]
Predicted Water Solubility:9.48 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.35 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.27 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00633
PubChem SID:173279
PubChem CID:126
ChemIDplus:000123080
CHEBI:17597
HMDB:
PDB Component ID:|HBA|
MetaCyc ID:|4-HYDROXYBENZALDEHYDE|
UM-BBD ID:|c0285|
BMRB ID:|4_Hydroxybenzaldehyde;4_Hydroxybenzaldehyde|

NMR related

MMCD Experimental_NMR: expnmr_00261 || expnmr_00605 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C312910,15,511131.5N_AN_A133.5
2C313911,15,621131.5N_AN_A133.5
3C310812,14,333116.5N_AN_A117.4
4C311813,14,443116.5N_AN_A117.4
5C39715,7,255191.0N_AN_A192.0
6C4151112,13,966129.5N_AN_A130.1
7C4141010,11,877164.5N_AN_A164.9
8O8614,199N_AN_AN_AN_A
9O75988N_AN_AN_AN_A
10H5412N_AN_A7.64N_AN_AN_A
11H6413N_AN_A7.64N_AN_AN_A
12H3310N_AN_A6.92N_AN_AN_A
13H4311N_AN_A6.92N_AN_AN_A
14H229N_AN_A9.89N_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:aci; ago; ana; ath; baa; ban; bar; bat; bca; bce; bcl; bcz; bja; bld; bli; bma; bps; bsu; btk; bur; cal; ccr; cgb; cvi; ddha; dfru; dkla; dkwa; dmgr; dncr; dyli; eath; eba; ebna; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; gvi; hsa; il; lic; lil; lpn; map; mlo; mmu; noc; nph; nwi; oih; pae; pma; pmm; pmt; psb; psp; pst; pub; rba; rpa; rso; sai; sco; sil; sme; sso; syn; syw; tac; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; aeh; ape; azo; bam; bch; bcn; bpm; bte; btl; bxe; dame; dbmo; dcin; dre; dtni; ecsv; emte; espu; fal; gfo; hwa; ilo; ko; mav; msm; mxa; osa; pat; pfo; pmi; pol; rde; reh; ret; reu; rha; rme; rno; rpb; rru; sru; sye; syg; xcv; afer243159; asp62977; asp76114; bbro518; bjap224911; blic279010; bmal243160; bmel359391; bpar519; bper520; bpse28450; bsui204722; caulo; cbur227377; ceff196164; cglu196627-1; cglu196627; cvio243365; hmar272569; hpy; lpne272624; mlot381; mtbcdc; noce323261; npha348780; nwin323098; paer287; reut264198; save227882; sent209261; sent295319; sent90370; smel382; spom246200; ssol2287; taci2303; tvol50339; ypes632; ypse273123; zmob264203; afm; ani; aor; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cfa; cmi; fps; gga; llm; pic; rpd; sen; sit; syr; syx
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:
Comments: