Standard Compound Records

Database Entry: cq_00021

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Acetate;Acetic acid;Ethanoic acid;Glacial acetic acid
Synonyms:Acetate;Acetic acid;Ethanoic acid;Glacial acetic acid;4-02-00-00094 (Beilstein Handbook Reference);64-19-7;77671-22-8;ACETIC ACID;AI3-02394;Acetasol;Acetic acid (natural);Acetic acid [JAN];Acetic acid solution, not less than 50% but more than 80% acid, by mass [UN2790] [Corrosive];Acetic acid solution, with more than 10% and less than 50% acid, by mass [UN2790] [Corrosive];Acetic acid, glacial;Acetic acid, glacial or acetic acid solution, >80% acid, by mass [UN2789] [Corrosive];Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acid;Acetic acid, water solutions;Aci-Jel;Acide acetique [French];Acido acetico [Italian];Azijnzuur [Dutch];BRN 0506007;CCRIS 5952;Caswell No. 003;EINECS 200-580-7;EPA Pesticide Chemical Code 044001;Essigsaeure [German];Ethylic acid;FEMA No. 2006;FEMA Number 2006;HSDB 40;Kyselina octova [Czech];Methanecarboxylic acid;NSC 132953;Octowy kwas [Polish];Otic Domeboro;Otic Tridesilon;Pyroligneous acid;UN2789;UN2790;Vinegar acid;acetic acid;ethanoic acid;HMDB00042;HMDB00333;;Ethanoate;Ethylate;Glacial acetate;Kyselina octova;Methanecarboxylate;Vinegar
Molecular Weight:60.05196
Formula:C2H4O2
CAS:64-19-7;77671-22-8
Isomeric SMILES:CC(=O)O
Canonical SMILES:CC(=O)O
InChI:InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
Experimental Water Solubility:1000.0 mg/mL [MERCK INDEX (1996)]
Predicted Water Solubility:342 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.17 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.12 [Predicted by ALOGPS]; -0.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00033
PubChem SID:149048
PubChem CID:176
ChemIDplus:000064197
CHEBI:30089
HMDB:|HMDB00042|
PDB Component ID:|CBM||ACY|
MetaCyc ID:|ACET|
UM-BBD ID:|c0050|
BMRB ID:|acetic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00180 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00042||

HMDB_EXPERIMENTAL_CNMR: HMDB00042||

HMDB_EXPERIMENTAL_HSQC: HMDB00042||

HMDB_PREDICTED_HNMR: HMDB00042 ||

HMDB_PREDICTED_CNMR: HMDB00042 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1867,2,3,41122.9N_AN_A20.3
2C4758,5,622177.0N_AN_A175.7
3O53733N_AN_AN_AN_A
4O647,143N_AN_AN_AN_A
5H228N_AN_A2.08N_AN_A2.12
6H328N_AN_A2.08N_AN_A2.12
7H428N_AN_A2.08N_AN_A2.12
8H116N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00042||

C12N14 Mass data:60.0211293726
C13N14 Mass data:62.0278390482
C12N15 Mass data:60.0211293726
C13N15 Mass data:62.0278390482

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cje; cjk; cjr; cme; cne; cpe; cps; cpv; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; ecu; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eo; a; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gga; 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; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; su; msy; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; pgi; pha; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; er; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; uur; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; ps; zmo; aau; aav; aba; abo; ade; aeh; aha; ajs; art; ayw; azo; baf; bam; bbk; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; dge; eci; ecp; ecsv; emte; eosa; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mcp; mes; mgm; mkm; mmc; msm; mst; msu; mta; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pho; pin; plt; pmi; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; ser; sfr; sfu; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; syd; sye; syf; syg; tbd; tcx; tdn; ter; xla; xtr; ypa; ypn; yps; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; apha212042; asp62977; asp76114; avar240292; babo262698; bant191218; baph198804; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; pmul747; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; taci2303; tcru317025; tden243275; tden292415; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; acb; acr; afm; afw; amt; ang; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cha; cjd; cjj; ckl; cmi; cth; dno; dpkn; dsy; ecv; eli; ent; fjo; fps; ftn; ftw; gur; har; hip; hiq; kra; lbj; lbu; lip; llm; mbb; mbu; mfa; mgi; mhu; mjl; mmr; mms; mpt; mse; msi; nis; nmc; oan; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; ppf; prw; pvi; rci; rma; rrs; rsh; rsq; sbl; sen; sfv; slo; smd; spc; spf; spu; ssa; stp; sun; swi; swo; syr; syx; tan; tet; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:|cq_11794|
Comments: