Standard Compound Records

Database Entry: cq_00096

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Methanol;Methyl alcohol
Synonyms:Methanol;Methyl alcohol;54841-71-3;67-56-1;AI3-00409;Alcohol, methyl;Alcool methylique [French];Alcool metilico [Italian];Bieleski's solution;CCRIS 2301;Carbinol;Caswell No. 552;Coat-B1400;Colonial Spirit;Colonial spirits;Columbian Spirit;Columbian spirits;EINECS 200-659-6;EPA Pesticide Chemical Code 053801;Eureka Products Criosine Disinfectant;Eureka Products, Criosine;Freers Elm Arrester;HSDB 93;Ideal Concentrated Wood Preservative;METHANOL;Metanol [Spanish];Metanolo [Italian];Methanol, or methyl alcohol [UN1230] [Flammable liquid, Poison];Methyl hydrate;Methyl hydroxide;Methylalkohol [German];Methylol;Metylowy alkohol [Polish];Monohydroxymethane;NSC 85232;Pyroxylic Spirit;Pyroxylic spirits;RCRA waste no. U154;RCRA waste number U154;Surflo-B17;UN1230;Wilbur-Ellis Smut-Guard;Wood Spirit;Wood alcohol;Wood naphtha;X-Cide 402 Industrial Bactericide;methanol;MetOH;MeOH;Columbian spirits;Wood
Molecular Weight:32.04186
Formula:CH4O
CAS:54841-71-3;67-56-1
Isomeric SMILES:CO
Canonical SMILES:CO
InChI:InChI=1/CH4O/c1-2/h2H,1H3
Experimental Water Solubility:1E+006 mg/L [RIDDICK,JA ET AL. (1986)]
Predicted Water Solubility:519.66 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.77 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.38 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00132
PubChem SID:149123
PubChem CID:887
ChemIDplus:000067561
CHEBI:17790
HMDB:
PDB Component ID:|OMB||OME||MOH|
MetaCyc ID:|METOH|
UM-BBD ID:|c0132|
BMRB ID:|Methanol|

NMR related

MMCD Experimental_NMR: expnmr_00296 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1645,2,3,41149.8N_AN_A49.95
2O536,122N_AN_AN_AN_A
3H226N_AN_A3.39N_AN_AN_A
4H326N_AN_A3.39N_AN_AN_A
5H426N_AN_A3.39N_AN_AN_A
6H115N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:32.0262147505
C13N14 Mass data:33.0295695883
C12N15 Mass data:32.0262147505
C13N15 Mass data:33.0295695883

Miscellanea

Order_Status:DONE
Organism:aci; afu; ago; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; bur; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cje; cjk; cjr; cme; cne; cps; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; kwa; 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; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gka; gox; gsu; gvi; hal; hhe; hin; hit; hma; hpj; hpy; h; a; ilo; lic; lil; lin; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mlo; mma; mmu; mpa; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; par; pfa; pfl; pfo; pha; plu; pmu; ppr; ppu; psb; psp; pst; rba; reu; rno; rpa; rso; rsp; sac; sam; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; s; x; sha; sil; sma; sme; son; spo; spt; ssp; sth; stm; stt; sty; syc; syn; tbd; tfu; tth; ttj; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; aeh; aha; ajs; art; azo; bam; bch; bcn; bfr; bmf; bpm; bta; bte; bxe; cch; cff; chu; cph; csa; dge; dkwa; dvl; eci; ecp; ecsv; emte; espu; fal; fra; ftf; fth; ftl; gbe; gfo; hac; hch; hha; hne; hpa; hsa; jan; ko; lsa; lwe; maq; mav; mbu; mes; mfa; mhu; mkm; mmc; mmr; msm; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pin; pis; pna; pol; ppd; ptr; rde; reh; ret; rha; rme; rpb; rpc; rpd; rpe; rru; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sfr; sfu; sfx; sgl; she; shm; shn; shw; sit; sru; ssc; ssn; sus; syd; syf; tdn; ter; tpe; xla; xtr; ypa; ypn; aaeo63363; aful2234; agro; asp62977; avar240292; bbac264462; bbro518; bbur139; bgar290434; bmal243160; bpar519; bper520; bpse28450; btha57975; caulo; cjej192222; cjej195099; cper1502; ctet212717; cvio243365; ddes207559; dvul882; ecar218491; ecol199310; ecol83334-1; ecoo157; goxy290633; gsul35554; hhep235279; hmar272569; iloi283942; laci272621; lint189518; mcap243233; meta; mjan243232; mkan190192; mlot381; mmar267377; mmaz192952; msme246196; mthe187420; mxan246197; neur228410; nmul323848; noce323261; npha348780; nwin323098; oihe182710; pflu205922; phal326442; plum243265; psp117; psyr223283; reut264198; rpal258594; rrub269796; rsol305; rsph272943; sboy300268; sent295319; sent321314; sent90370; sepi176279; shigella; smel382; sone211586; ssol2287; styp99287; tcru317025; tden243275; tden292415; tden326298; tmar2336; tten119072; tvol50339; vcho243277; vcho; vfis312309; vvul196600; vvul216895; wsuc844; xaxo190486; xcam314565; ypes229193; ypes632; ypse273123; zmob264203; acb; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; btl; bvi; cbd; cbe; cfa; cjd; cjj; ckl; dpkn; dsy; ecv; eli; ent; fjo; fps; ftw; gga; har; hip; kra; lip; mbb; mbn; mem; mgi; mjl; mmq; mms; mpt; nmc; oan; pap; pas; pau; pcl; pmy; pnu; ppf; prw; rci; rsh; rsq; rxy; sah; saj; sbl; sbm; sen; sfv; slo; smd; spc; spu; sun; swi; syr; syx; tet; vco; vei; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc;um-bbd
Similar Structure:
Comments: