Standard Compound Records

Database Entry: cq_00425

2D-Structure

3D-Structure

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Basic Information

Name:Phenylacetaldehyde;alpha-Tolualdehyde
Synonyms:Phenylacetaldehyde;alpha-Tolualdehyde;1-Oxo-2-phenylethane;122-78-1;2-Phenylethanal;AI3-02175;Acetaldehyde, phenyl-;Acetaldehyde, phenyl- (8CI);Benzeneacetaldehyde;Benzylcarboxaldehyde;EINECS 204-574-5;FEMA No. 2974;Hyacinthin;NSC 406309;Oxophenylethane;PHENYLACETALDEHYDE;Phenylacetaldehyde (natural);Phenylacetic aldehyde;Phenylethanal;alpha-Toluic aldehyde;2-phenylacetaldehyde;2-phenylethanal
Molecular Weight:120.14852
Formula:C8H8O
CAS:122-78-1
Isomeric SMILES:C1=CC=C(C=C1)CC=O
Canonical SMILES:C1=CC=C(C=C1)CC=O
InChI:InChI=1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
Experimental Water Solubility:
Predicted Water Solubility:3030 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):1.78 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.75 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00601
PubChem SID:173263
PubChem CID:998
ChemIDplus:000122781
CHEBI:16424
HMDB:|HMDB06236|
PDB Component ID:|HY1|
MetaCyc ID:|PHENYLACETALDEHYDE|
UM-BBD ID:|c0210|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00331 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C311812,13,211127.5N_AN_A127.5
2C312911,14,322129.5N_AN_A129.1
3C313911,15,432129.5N_AN_A129.1
4C3141012,16,544129.5N_AN_A129.7
5C3151013,16,654129.5N_AN_A129.7
6C2171210,16,7,86650.5N_AN_A50.6
7C310717,9,177200.0N_AN_A199.3
8C4161114,15,1788135.5N_AN_A132.0
9O961099N_AN_AN_AN_A
10H7517N_AN_A3.66N_AN_AN_A
11H8517N_AN_A3.66N_AN_AN_A
12H2211N_AN_A7.25N_AN_AN_A
13H3312N_AN_A7.27N_AN_AN_A
14H4313N_AN_A7.27N_AN_AN_A
15H5414N_AN_A7.06N_AN_AN_A
16H6415N_AN_A7.06N_AN_AN_A
17H1110N_AN_A9.72N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB06236||

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; ago; ana; ath; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcz; bha; bma; bpa; bps; btk; bur; cal; ccr; cef; cel; cgb; cgl; cjk; cme; cne; dcgr; dcin; dcnb; ddha; ddi; dfru; dkla; dkwa; dmgr; dncr; dre; dtni; dyli; eath; eba; ebna; ecj; eco; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; eppa; epta; esbi; esof; estu; etae; evvi; ezma; hsa; lpl; lpn; lpp; map; mbo; mlo; mmu; mpa; mtc; mtu; neu; nfa; nwi; par; pfl; plu; reu; rno; sai; sce; sco; sec; sil; sma; sme; spo; spt; sso; stm; stt; sty; aau; art; azo; bch; bcn; bpm; bta; bte; bxe; cch; chu; cpr; cya; cyb; dra; dsba; dsmi; dspd; espu; fal; gfo; hne; ko; lsa; lsl; mkm; mmc; mmr; msm; mva; nca; nmu; osa; pat; pfo; ptr; reh; ret; rha; rpb; sru; ssc; sus; syd; syf; ter; xac; xcb; xcc; xcv; xla; anae240017; asp76114; avar240292; baph198804; bbro518; bmal243160; bmel359391; bpar519; bpse28450; btha57975; cblo291272; cglu196627-1; cglu196627; cpel335992; ddes207559; dpsy177439; laci272621; meta; ngon242231; npha348780; parc259536; phal326442; plum243265; reut264198; rrub269796; rsph272943; sboy300268; sdys300267; spom246200; styp99287; vcho243277; vfis312309; vpar223926; xcam314565; ade; afm; ang; ani; aor; bbt; bml; bmn; bmv; bpd; bpl; bra; cfa; csa; dame; dge; dme; gga; mbb; mgi; mjl; pap; pau; pcr; pen; pic; pmb; pmc; pme; pmf; pmg; rde; rpe; sen; spu; swi; tet; xom
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd;hmdb
Similar Structure:
Comments: