Standard Compound Records

Database Entry: cq_00329

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Ethanol;Ethyl alcohol;Methylcarbinol;Dehydrated ethanol
Synonyms:Ethanol;Ethyl alcohol;Methylcarbinol;Dehydrated ethanol;1-Hydroxyethane;121182-78-3;64-17-5;8000-16-6;8024-45-1;AI3-01706;Absolute ethanol;Aethanol [German];Aethylalkohol [German];Alcohol;Alcohol (ethyl alcohol);Alcohol dehydrated;Alcohol, anhydrous;Alcohol, diluted;Alcohol, ethyl;Alcohols;Alcool ethylique [French];Alcool etilico [Italian];Algrain;Alkohol [German];Alkoholu etylowego [Polish];Anhydrol;CCRIS 945;Caswell No. 430;Cologne Spirit;Denatured alcohol;Denatured alcohol CD-10;Denatured alcohol CD-5;Denatured alcohol CD-5a;Denatured alcohol SD-1;Denatured alcohol SD-13a;Denatured alcohol SD-17;Denatured alcohol SD-23a;Denatured alcohol SD-28;Denatured alcohol SD-30;Denatured alcohol SD-39b;Denatured alcohol SD-39c;Denatured alcohol SD-3a;Denatured alcohol SD-40m;Denatured ethanol;Distilled spirits;EINECS 200-578-6;EPA Pesticide Chemical Code 001501;ETHANOL;EtOH;Etanolo [Italian];Ethanol 200 proof;Ethanol solution;Ethanol, undenatured;Ethyl alcohol & water, 10%;Ethyl alcohol & water, 20%;Ethyl alcohol & water, 30%;Ethyl alcohol & water, 40%;Ethyl alcohol & water, 5%;Ethyl alcohol & water, 50%;Ethyl alcohol & water, 60%;Ethyl alcohol & water, 70%;Ethyl alcohol & water, 80%;Ethyl alcohol & water, 95%;Ethyl alcohol & water, 96%;Ethyl alcohol and water;Ethyl alcohol anhydrous;Ethyl alcohol in alcoholic beverages;Ethyl alcohol usp;Ethyl alcohol, undenatured;Ethyl hydrate;Ethyl hydroxide;Ethylalcohol [Dutch];Etylowy alkohol [Polish];FEMA No. 2419;FEMA Number 2419;Fermentation alcohol;Grain alcohol;HSDB 82;Hydroxyethane;Jaysol S;Molasses alcohol;NCI-C03134;NSC 85228;Potato alcohol;Ru-Tuss Expectorant;Ru-Tuss Hydrocodone Liquid;Ru-Tuss Liquid;SD Alchol 23-hydrogen;SDM No. 37;Spirits of wine;Tecsol;Tecsol C;ethanol;HMDB00108;;Absolute alcohol;Absolute ethyl alcohol;Aethanol;Aethylalkohol;Alcare Hand Degermer;Alcool ethylique;Alcool etilico;Alkohol;Alkoholu etylowego;Anhydrous alcohol;Cologne spirits;Dehydrated alcohol;Desinfektol EL;Ethicap;Ethyl alc;Hinetoless;Infinity Pure;Jaysol;Lux;Punctilious ethyl alcohol;Pyro;Spirit;Spirt;Synasol;Thanol;diluted Alcohol;silent spirit;undenatured Ethanol;eth;cologne spirits (alcohol);sd alcohol 23-hydrogen
Molecular Weight:46.06844
Formula:C2H6O
CAS:121182-78-3;64-17-5;8000-16-6;8024-45-1
Isomeric SMILES:CCO
Canonical SMILES:CCO
InChI:InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3
Experimental Water Solubility:1000.0 mg/mL [RIDDICK,JA et al. (1986)]
Predicted Water Solubility:512 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.31 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.40 [Predicted by ALOGPS]; -0.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00469
PubChem SID:149046
PubChem CID:702
ChemIDplus:000064175
CHEBI:16236
HMDB:|HMDB00108|
PDB Component ID:|EOH||EOX||OXA||OHE|
MetaCyc ID:|ETOH|
UM-BBD ID:|c0038|
BMRB ID:|Ethanol|

NMR related

MMCD Experimental_NMR: expnmr_00299 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00108||

HMDB_EXPERIMENTAL_CNMR: HMDB00108||

HMDB_EXPERIMENTAL_HSQC: HMDB00108||

HMDB_PREDICTED_HNMR: HMDB00108 ||

HMDB_PREDICTED_CNMR: HMDB00108 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1859,2,3,41117.4N_AN_A16.4
2C2968,7,5,62257.9N_AN_A58.4
3O749,133N_AN_AN_AN_A
4H228N_AN_A1.11N_AN_A1.2
5H328N_AN_A1.11N_AN_A1.2
6H428N_AN_A1.11N_AN_A1.2
7H539N_AN_A3.57N_AN_A3.7
8H639N_AN_A3.57N_AN_A3.7
9H117N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:46.0418648147
C13N14 Mass data:48.0485744903
C12N15 Mass data:46.0418648147
C13N15 Mass data:48.0485744903

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; btk; bur; cac; cal; ccr; cdi; cef; cel; cgb; cgl; cho; cje; cjk; cjr; cme; cne; cpe; cps; cpv; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcg; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; gka; gox; g; u; gvi; hal; hhe; hin; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mle; mlo; mma; mmp; mmu; mpa; mpe; mpn; msu; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nph; oih; pab; pac; pae; pai; par; pfl; pfu; pha; pho; plu; pmu; ppr; ppu; psb; psp; pst; pto; p; b; rba; reu; rno; rpa; rso; rsp; 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; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; tac; tel; tfu; tko; tma; tte; tth; ttj; tvo; twh; tws; vch; v; i; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; abo; aeh; aha; azo; bam; bch; bcn; bfr; bmf; bpm; bte; btl; bxe; cch; cfa; chu; chy; cpf; cpr; cya; cyb; dcgr; dde; eci; ecp; ecsv; emte; espu; fal; fra; gbe; gfo; gga; gme; gsu; hac; hch; hne; hpa; hwa; ko; lma; lsa; lsl; lwe; mav; mes; msm; mst; mta; mxa; net; nmu; nwi; osa; pat; pca; pen; pfo; pol; ptr; pub; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; saa; sab; sao; sat; sbo; sdy; sgl; she; shm; spd; sph; spi; spj; spk; sru; ssc; ssn; syf; syg; tbd; tcr; tcx; ter; vfi; xla; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; asp62977; asp76114; avar240292; babo262698; bant191218; baph198804; baph224915; bbac264462; bbro518; bbur139; bcer226900; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; dpsy177439; dvul882; ecol83334-1; efae226185; 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; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; reut264198; rfel315456; rpal258594; rpro782; rsol305; 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; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; taci2303; tcru317025; tden243275; tden292415; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; aba; afm; ang; ani; aor; apl; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cba; cbf; cbh; cbo; cdf; ckl; csa; csc; dsy; ecv; har; jan; llm; mbb; mfa; mmc; mmr; mms; mmw; mpt; msi; nha; nmc; pap; pau; pcr; pic; pmb; pmc; pme; pmf; pmg; pmy; rpd; rpe; rxy; sdn; sen; sfr; sfv; shn; sit; smd; spf; spu; ssa; xom; ypi
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: