Standard Compound Records

Database Entry: cq_02070

2D-Structure

3D-Structure

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Basic Information

Name:3-Methyl-2-oxopentanoate;2-Oxo-3-methylvalerate
Synonyms:3-Methyl-2-oxopentanoate;2-Oxo-3-methylvalerate;(1)-3-Methyl-2-oxovaleric acid;3-Methyl-2-oxopentanoic acid;39748-49-7;EINECS 254-616-1;3-methyl-2-oxo-pentanoic acid
Molecular Weight:130.1418
Formula:C6H10O3
CAS:39748-49-7
Isomeric SMILES:CCC(C)C(=O)C(=O)O
Canonical SMILES:CCC(C)C(=O)C(=O)O
InChI:InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:10.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.00 [Predicted by ALOGPS]; 0.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C03465
PubChem SID:3740977
PubChem CID:47
ChemIDplus:039748497
CHEBI:28654
HMDB:|HMDB03736|
PDB Component ID:
MetaCyc ID:|2-KETO-3-METHYL-VALERATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00311 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4151019,14,1255193.5N_AN_AN_A
2C3191415,18,17,104437.8N_AN_AN_A
3C414915,13,1166163.0N_AN_AN_A
4O1271577N_AN_AN_AN_A
5C2181319,16,8,93325.4N_AN_AN_A
6C1171219,5,6,72215.4N_AN_AN_A
7O13814,188N_AN_AN_AN_A
8O1161498N_AN_AN_AN_A
9C1161118,2,3,41111.1N_AN_AN_A
10H10519N_AN_A2.52N_AN_AN_A
11H8418N_AN_A1.62N_AN_AN_A
12H9418N_AN_A1.62N_AN_AN_A
13H5317N_AN_A1.17N_AN_AN_A
14H6317N_AN_A1.17N_AN_AN_A
15H7317N_AN_A1.17N_AN_AN_A
16H2216N_AN_A0.96N_AN_AN_A
17H3216N_AN_A0.96N_AN_AN_A
18H4216N_AN_A0.96N_AN_AN_A
19H1113N_AN_A12.55N_AN_AN_A

Mass Spectra related

C12N14 Mass data:130.062994187
C13N14 Mass data:136.083123214
C12N15 Mass data:130.062994187
C13N15 Mass data:136.083123214

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; atc; ath; atu; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; bur; cab; cac; cal; cca; ccr; cdi; cef; cel; cgb; cgl; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehi; ehvu; elco; eles; emtr; eosa; epba; eppa; epta; esbi; esof; estu; eta; evvi; ezma; ftu; gka; gox; gsu; gvi; hal; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mmu; mpa; msu; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; pai; par; pfa; pfl; pfo; pgi; ha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; 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; ssp; stc; sth; stl; stm; stt; sty; syc; yn; syw; tcr; tel; tfu; tma; tpv; tte; tth; ttj; twh; tws; vch; vfi; vpa; vvu; vvy; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; abo; ace; ade; aeh; aha; azo; bam; bbk; bch; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cpr; crp; csa; cya; cyb; dde; dge; dpyo; dre; eci; ecp; ecsv; emte; espu; etae; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hne; hpa; hso; hwa; ko; ldb; lma; lsl; lwe; mag; maq; mav; mbu; mes; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pha; pin; plt; pmi; 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; sfr; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; swo; syd; sye; syf; syg; syn; tbd; tbr; tcx; tdn; ter; xla; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; asp62977; asp76114; avar240292; babo262698; baph198804; baph224915; bbac264462; bbro518; bflo203907; bfra295405; 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; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecol83334-1; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lxyl281090; mace188937; mbar269797; mcap243233; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmyc44101; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; ptor263820; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; 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; taci2303; tcru317025; tden292415; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203
Location:
Isomer:
Salt:
Data Source:kegg;tair;biocyc;hmdb
Similar Structure:|cq_00467||cq_03382|
Comments: