Standard Compound Records

Database Entry: cq_00118

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Propanoate;Propionate;Propanoic acid;Propionic acid
Synonyms:Propanoate;Propionate;Propanoic acid;Propionic acid;4-02-00-00695 (Beilstein Handbook Reference);557-28-8;79-09-4;AI3-04167;Acide propionique [French];BRN 0506071;C3 acid;CCRIS 6096;Carboxyethane;Caswell No. 707;EINECS 201-176-3;EPA Pesticide Chemical Code 077702;Ethanecarboxylic acid;Ethylformic acid;FEMA No. 2924;FEMA Number 2924;HSDB 1192;Kyselina propionova [Czech];Luprosil;Metacetonic acid;Methyl acetic acid;Methylacetic acid;Monoprop;PROPIONIC ACID;Propionic acid (natural);Propionic acid [UN1848] [Corrosive];Propionic acid grain preserver;Propionoic acid;Prozoin;Pseudoacetic acid;Sentry grain preserver;Tenox P grain preservative;UN1848;propionic acid;propanoic acid;HMDB00237;;Adofeed;Antischim B;Ethanecarboxylate;Ethylformate;Metacetonate;Methylacetate;Propcorn;Propkorn;Pseudoacetate;Toxi-Check
Molecular Weight:74.07854
Formula:C3H6O2
CAS:557-28-8;79-09-4
Isomeric SMILES:CCC(=O)O
Canonical SMILES:CCC(=O)O
InChI:InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
Experimental Water Solubility:1000.0 mg/mL [US EPA (1981)]
Predicted Water Solubility:358 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.33 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.31 [Predicted by ALOGPS]; 0.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00163
PubChem SID:149548
PubChem CID:1032
ChemIDplus:000079094
CHEBI:30768
HMDB:|HMDB00237|
PDB Component ID:|PPI|
MetaCyc ID:|PROPIONATE|
UM-BBD ID:|c0277|
BMRB ID:|propionic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00148 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00237||

HMDB_EXPERIMENTAL_CNMR: HMDB00237||

HMDB_EXPERIMENTAL_HSQC: HMDB00237||

HMDB_PREDICTED_HNMR: HMDB00237 ||

HMDB_PREDICTED_CNMR: HMDB00237 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C110711,2,3,4119.1N_AN_A9.0
2C211810,9,5,62229.8N_AN_A27.8
3C49611,8,733177.5N_AN_A181.5
4O859,144N_AN_AN_AN_A
5O74954N_AN_AN_AN_A
6H2210N_AN_A1.09N_AN_A1.14
7H3210N_AN_A1.09N_AN_A1.14
8H4210N_AN_A1.09N_AN_A1.14
9H5311N_AN_A2.27N_AN_A2.37
10H6311N_AN_A2.27N_AN_A2.37
11H118N_AN_A12.35N_AN_A10.49

Mass Spectra related

HMDB_MASS_SPEC: HMDB00237||

C12N14 Mass data:74.0367794368
C13N14 Mass data:77.0468439502
C12N15 Mass data:74.0367794368
C13N15 Mass data:77.0468439502

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; bur; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cje; cjk; cjr; cme; cne; cpe; cps; cpv; ctc; cte; cvi; dag; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; ecu; efa; egma; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; et; e; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; wi; oih; pac; pae; pai; par; pcu; pfa; pfl; pfu; pgi; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rpa; rpr; rso; rsp; rty; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spr; sps; pt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbr; tcr; tde; tel; tfu; tma; tpv; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; aau; abo; aeh; aha; azo; bab; baf; bas; bbk; bcc; bci; bfr; bmf; bpm; bta; bte; btl; buc; bxe; cch; cff; chu; cno; cpf; cpr; cya; cyb; daga; dde; eci; ecp; ecsv; emte; esja; espu; etae; fal; fra; ftf; ftl; gbe; gfo; gme; hac; hch; hne; hpa; hso; hwa; ko; ldb; lma; lsa; lsl; lwe; mag; mav; mcp; mes; msm; mst; mta; mxa; net; nmu; nwi; osa; pat; pca; pen; pfo; plt; pmi; pol; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; saa; sab; sao; sat; sbo; sdy; sgl; she; shm; spd; sph; spi; spj; spk; spt; sru; ssn; syd; sye; syf; syg; tbd; tcx; tdn; ter; tpa; uur; xla; ypa; ypn; afer243159; aful2234; agro; amar234826; anae240017; anthra; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; dpsy177439; dvul882; ecar218491; ecol199310; ecol83334-1; ecoo157; erum254945; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mgen2097; mkan190192; mlot381; mmar267377; mmaz192952; mmyc44101; mpen28227; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pchl-e25-01; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar74546; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rpro782; rrub269796; rsol305; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; taci2303; tcru317025; tden292415; tden326298; telo197221; tkod69014; tten119072; tthe300852; tvol50339; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; ypes187410; ypes229193; ypes632; ypse273123; aba; acb; acr; ade; afm; ani; aor; apl; bam; bay; bbt; bcn; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbf; cbh; cbo; ccv; cdf; cfa; cha; cjd; cjj; ckl; cmi; csa; cth; dge; dno; dpkn; dsy; ecv; eli; fps; fth; ftn; ftw; gga; har; hip; hiq; jan; lbu; lip; llm; maq; mbb; mbu; mfa; mhu; mmc; mmr; mms; mpt; msi; nar; nha; nis; nmc; pap; pau; pcr; pin; pmb; pmc; pme; pmf; pmg; prw; rci; rpd; rpe; rxy; sal; saz; sbl; sde; sdn; sen; sfr; sfv; shn; shw; sit; slo; spf; spu; ssa; sun; swo; syr; syx; tan; tet; vco; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: