Standard Compound Records

Database Entry: cq_07365

2D-Structure

3D-Structure

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Basic Information

Name:4'-Hydroxyacetophenone
Synonyms:4'-Hydroxyacetophenone;1-(4-Hydroxyphenyl)ethanone;4-Acetylphenol;4-Hydroksyacetofenol [Polish];4-Hydroxyacetophenone;99-93-4;AI3-12133;Acetophenone, 4'-hydroxy-;Acetophenone, 4'-hydroxy- (8CI);Acetophenone, p-hydroxy-;EINECS 202-802-8;Ethanone, 1-(4-hydroxyphenyl)-;HYDROXYACETOPHENONE, PARA;Methyl p-hydroxyphenyl ketone;Methyl-p-hydroxyphenyl ketone;NSC 3698;P-HYDROXYACETOPHENONE;Phenol, p-acetyl-;Piceol;USAF KF-15;p-Acetylphenol;p-Hydroxyphenyl methyl ketone;p-Oxyacetophenone;1-(4-hydroxyphenyl)ethanone;(4-Hydroxyphenyl)ethan-1-one
Molecular Weight:136.14792
Formula:C8H8O2
CAS:99-93-4
Isomeric SMILES:CC(=O)C1=CC=C(C=C1)O
Canonical SMILES:CC(=O)C1=CC=C(C=C1)O
InChI:InChI=1/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
Experimental Water Solubility:9900 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:5.06 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.35 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.62 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C10700
PubChem SID:150540
PubChem CID:7469
ChemIDplus:000099934
CHEBI:
HMDB:
PDB Component ID:|AC6|
MetaCyc ID:|CPD-7232|
UM-BBD ID:|c0694|
BMRB ID:|p_hydroxyacetophenone;p_hydroxyacetophenone|

NMR related

MMCD Experimental_NMR: expnmr_00614 || expnmr_00684 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1181215,6,7,81129.3N_AN_A26.2
2C313811,17,422130.0N_AN_A131.6
3C314812,17,532130.0N_AN_A131.6
4C311713,16,244116.0N_AN_A115.9
5C312714,16,354116.0N_AN_A115.9
6C4171113,14,1577129.5N_AN_A129.4
7C4161011,12,1088163.0N_AN_A162.6
8C415918,17,966200.0N_AN_A199.7
9O10616,11010N_AN_AN_AN_A
10O951599N_AN_AN_AN_A
11H6418N_AN_A2.5N_AN_AN_A
12H7418N_AN_A2.5N_AN_AN_A
13H8418N_AN_A2.5N_AN_AN_A
14H4313N_AN_A7.84N_AN_AN_A
15H5314N_AN_A7.84N_AN_AN_A
16H2211N_AN_A6.84N_AN_AN_A
17H3212N_AN_A6.84N_AN_AN_A
18H1110N_AN_A9.83N_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:aci; atc; atu; baa; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bja; bld; bli; bma; bme; bps; bth; btk; cac; cgb; cgl; daga; dar; dcbr; ddha; dfru; dkla; dme; dmgr; dncr; dps; dsmi; dtni; dyli; eca; ecc; ecj; eco; efa; ehi; gox; hsa; ilo; lac; map; mbo; mlo; mma; mmu; mtc; mtu; nfa; pha; ppu; psp; rba; rno; rso; rsp; s; k; sco; sec; ser; sfx; sma; sme; spt; stm; stt; sty; tte; tth; vch; vpa; vvu; vvy; ype; ypk; ypm; yps; zmo; abo; aha; azo; bmf; bpm; bta; bte; bxe; cel; chu; dame; dbmo; dcin; dde; ddpo; ecp; ecsv; emte; espu; fal; fra; fth; gfo; hch; hin; hne; hso; ko; lwe; mav; msm; osa; pca; pen; pol; ptr; rde; reh; ret; reu; rfr; rha; sab; spd; syg; tbr; xla; ypa; afm; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cba; cbf; cbh; cfa; ckl; cmi; ftw; gga; har; llm; mbb; mfa; mms; mpt; ots; rme; sen; spu; syr; syx; vco; ypi
Location:Fridge C UW Box 6 A4
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:
Comments: