Standard Compound Records

Database Entry: cq_04159

2D-Structure

3D-Structure

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Basic Information

Name:Phenylacetic acid;Benzylformic acid;Phenylacetate;Benzeneacetiic acid
Synonyms:Phenylacetic acid;Benzylformic acid;Phenylacetate;Benzeneacetiic acid;103-82-2;114-70-5;13005-36-2;2-Phenylacetic acid;4-09-00-01614 (Beilstein Handbook Reference);52009-49-1;7188-16-1;AI3-08920;Acetic acid, phenyl-;BRN 1099647;Benzenacetic acid;Benzeneacetic acid;Benzylcarboxylic acid;EINECS 203-148-6;FEMA No. 2878;HSDB 5010;Kyselina fenyloctova [Czech];NSC 125718;PHENYLACETIC ACID;Phenylacetic acid (natural);Phenylethanoic acid;Phenyllacetic acid;alpha-Toluic acid;2-phenylacetic acid;2-phenylethanoic acid;HMDB00209;;2-Phenylacetate;Benzeneacetate;PAA;Phenylethanoate;a-Toluate;a-Toluic acid;w-Phenylacetate;w-Phenylacetic acid
Molecular Weight:136.14792
Formula:C8H8O2
CAS:103-82-2;114-70-5;13005-36-2;52009-49-1;7188-16-1;CAS: 103-82-2
Isomeric SMILES:C1=CC=C(C=C1)CC(=O)O
Canonical SMILES:C1=CC=C(C=C1)CC(=O)O
InChI:InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Experimental Water Solubility:16.6 mg/mL [CHIOU,CT et al. (1977)]
Predicted Water Solubility:3.67 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.41 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.72 [Predicted by ALOGPS]; 1.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C07086
PubChem SID:150763
PubChem CID:999
ChemIDplus:000103822
CHEBI:30745
HMDB:|HMDB00209|
PDB Component ID:|PAC|
MetaCyc ID:|PHENYLACETATE|
UM-BBD ID:|c0211|
BMRB ID:|phenylacetic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00205 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00209||

HMDB_EXPERIMENTAL_CNMR: HMDB00209||

HMDB_EXPERIMENTAL_HSQC: HMDB00209||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C311812,13,211127.5N_AN_A127.3
2C312911,14,322129.0N_AN_A129.4
3C313911,15,432129.0N_AN_A129.4
4C3141012,17,544129.5N_AN_A128.6
5C3151013,17,654129.5N_AN_A128.6
6C2181317,16,7,86648.2N_AN_A41.1
7C4171214,15,1877134.5N_AN_A133.4
8C4161118,10,988176.0N_AN_A178.2
9O10716,199N_AN_AN_AN_A
10O9616109N_AN_AN_AN_A
11H7518N_AN_A3.49N_AN_AN_A
12H8518N_AN_A3.49N_AN_AN_A
13H2211N_AN_A7.25N_AN_AN_A
14H3312N_AN_A7.27N_AN_AN_A
15H4313N_AN_A7.27N_AN_AN_A
16H5414N_AN_A7.06N_AN_AN_A
17H6415N_AN_A7.06N_AN_AN_A
18H1110N_AN_A12.35N_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; ana; ape; atc; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bja; bma; bme; bpa; bpe; bps; bth; btk; bur; cal; cef; cel; cgb; cgl; chy; cjk; cme; cte; cvi; daga; dar; dcgr; ddha; deh; det; dfru; dkla; dkwa; dmgr; dncr; dps; dra; dsba; dsmi; dspd; dtan; dvu; dyli; eath; eba; ecj; eco; e; si; egar; egma; egra; ehvu; eles; emtr; epta; esbi; esof; estu; etae; evvi; ezma; gka; gsu; hma; hpj; hpy; hsa; lic; lil; lla; lpf; lpn; lpp; map; mbo; mle; mlo; mmu; mpa; mtc; mtu; nfa; noc; nph; nwi; pae; pfl; pfo; pha; plu; ppu; psb; psp; pst; rba; reu; rno; rpa; rso; rsp; sce; sco; sec; sep; ser; sil; sma; sme; spo; spt; sso; ssp; sth; stm; stt; sty; syn; tfu; tth; ttj; ype; zmo; aau; aav; aba; abo; ade; aha; ajs; aph; art; azo; bam; bbk; bch; bcn; bfr; bmf; bpm; bta; bte; bxe; cch; chu; cpr; cps; csa; dame; dde; dge; dvl; ecc; ech; eci; ecp; ecsi; emte; esja; fal; fra; fth; gbe; gfo; gme; gvi; hac; hch; hha; hne; hpa; hso; jan; ko; lwe; mag; maq; mav; mbu; mca; mes; mfa; mhu; mkm; mmc; mmr; msm; mta; mtp; mva; nca; pat; pca; pcr; pde; pen; pin; plt; pna; pol; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sat; sit; sru; sus; ter; vpa; aful2234; asp62977; asp76114; baph198804; bbac264462; bbro518; bcer226900; bcer288681; bhal86665; bjap224911; bmal243160; bpar519; bper520; bpse28450; btha57975; cblo291272; cbur227377; ceff196164; cglu196627-1; cglu196627; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecar218491; gkau235909; gmet269799; hmar272569; lint189518; lpne272624; mace188937; mbar269797; meta; mlep1769; mlot381; neur228410; nfar247156; noce323261; oihe182710; paer287; pcar338963; plum243265; ppro298386; ptor263820; reut264198; rpal258594; rrub269796; rsol305; rtyp257363; save227882; sboy300268; scoe1902; sdys300267; sent90370; smel382; sone211586; spom246200; styp99287; tthe300852; vpar223926; vvul196600; xaxo190486; xcam314565; ypes632; ypse273123; acr; afm; afw; amt; ani; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; bvi; cbd; cbe; cfa; csc; cth; dbmo; dcbr; deb; dme; dno; drm; fjo; ftw; gga; gur; har; lip; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mpt; msi; mxa; nha; oan; ots; pau; pic; pmb; pmc; pme; pmf; pmg; pnu; ppd; ppf; prw; pvi; rci; rrs; rsh; rsq; sen; sfr; smd; swi; swo; tet; vei; xau; ypi
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: