Standard Compound Records

Database Entry: cq_04183

2D-Structure

3D-Structure

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Basic Information

Name:Acetophenone;1-Phenylethanone;Phenyl methyl ketone;Acetylbenzene;Methyl phenyl ketone
Synonyms:Acetophenone;1-Phenylethanone;Phenyl methyl ketone;Acetylbenzene;Methyl phenyl ketone;1-Phenyl-1-ethanone;98-86-2;ACETOPHENONE;AI3-00575;Acetofenon [Czech];Acetophenon;Acetylbenzol;Benzene, acetyl-;Benzoyl methide;Benzoylmethide;CCRIS 1341;EINECS 202-708-7;Ethanone, 1-phenyl-;FEMA No. 2009;FEMA Number 2009;HSDB 969;Hypnone;Ketone, methyl phenyl;NSC 7635;RCRA waste no. U004;RCRA waste number U004;USAF EK-496;acetophenone;1-phenylethanone
Molecular Weight:120.14852
Formula:C8H8O
CAS:98-86-2
Isomeric SMILES:CC(=O)C1=CC=CC=C1
Canonical SMILES:CC(=O)C1=CC=CC=C1
InChI:InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
Experimental Water Solubility:6130 mg/L [SOUTHWORTH,GR & KELLER,JL (1986)]
Predicted Water Solubility:1.35 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.58 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.65 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07113
PubChem SID:150475
PubChem CID:7410
ChemIDplus:000098862
CHEBI:27632
HMDB:
PDB Component ID:|AC0|
MetaCyc ID:
UM-BBD ID:|c0117|
BMRB ID:|Acetophenone|

NMR related

MMCD Experimental_NMR: expnmr_00288 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1171115,6,7,81129.3N_AN_A26.4
2C310611,12,122133.0N_AN_A133.0
3C311710,13,233128.5N_AN_A128.6
4C312710,14,343128.5N_AN_A128.6
5C313811,16,455129.0N_AN_A128.4
6C314812,16,565129.0N_AN_A128.4
7C4161013,14,1588136.5N_AN_A137.4
8C415917,16,977200.0N_AN_A197.4
9O951599N_AN_AN_AN_A
10H6417N_AN_A2.55N_AN_AN_A
11H7417N_AN_A2.55N_AN_AN_A
12H8417N_AN_A2.55N_AN_AN_A
13H1110N_AN_A7.64N_AN_AN_A
14H2211N_AN_A7.55N_AN_AN_A
15H3212N_AN_A7.55N_AN_AN_A
16H4313N_AN_A7.86N_AN_AN_A
17H5314N_AN_A7.86N_AN_AN_A

Mass Spectra related

C12N14 Mass data:120.057514879
C13N14 Mass data:128.084353581
C12N15 Mass data:120.057514879
C13N15 Mass data:128.084353581

Miscellanea

Order_Status:DONE
Organism:aci; ana; ath; bbr; bfs; bja; bld; bli; bma; bps; bth; bur; cac; cgb; cgl; cps; daga; dar; dme; dmgr; dps; dsmi; dvu; eca; ecc; ece; ecj; eco; ecs; efa; ehi; gox; gvi; hsa; lin; lla; lmf; lmo; map; mbo; mma; mmu; mtc; mtu; nph; par; pha; plu; pmu; ppu; psp; rpa; rso; sec; sfl; sfx; sme; son; spt; stm; stt; sty; tte; ch; vpa; vvu; vvy; ype; ypk; ypm; yps; azo; bfr; bpm; bta; bte; bxe; chu; dcbr; dcin; ddpo; dfru; dtni; dyli; esja; espu; gfo; hch; ko; lwe; mav; msm; osa; pca; pen; ptr; reh; ret; rfr; rha; sab; tbr; vch; xla; afm; bay; bbt; bml; bmn; bmv; bpd; bra; cfa; cmi; ftw; gga; llm; mbb; pap; rde; sen; spu
Location:
Isomer:
Salt:
Data Source:kegg;pdb;um-bbd
Similar Structure:
Comments: