Standard Compound Records

Database Entry: cq_00935

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Butanal;Butyraldehyde
Synonyms:Butanal;Butyraldehyde;1-Butanal;123-72-8;4-01-00-03229 (Beilstein Handbook Reference);AI3-24198;Aldehyde butyrique [French];Aldeide butirrica [Italian];BRN 0506061;BUTYRALDEHYDE;Butal;Butaldehyde;Butalyde;Butanaldehyde;Butylaldehyde;Butyral;Butyraldehyd [German];Butyraldehyde (crude);Butyraldehyde [UN1129] [Flammable liquid];Butyric aldehyde;CCRIS 3221;EINECS 204-646-6;FEMA Number 2219;HSDB 2798;NCI-C56291;NSC 62779;UN1129;n-Butyraldehyde;butyraldehyde;butanal;Aldehyde butyrique;Aldeide butirrica;BUTANAL N-BUTYRALDEHYDE;Butyl aldehyde;Butyraldehyd;Butyraldehyde (CZECH;Butyraldehyde(CZECH;Butyrylaldehyde;butan-1-al;n-Butanal;n-Butyl aldehyde;n-Butylaldehyde;n-C3H7CHO
Molecular Weight:72.10572
Formula:C4H8O
CAS:123-72-8
Isomeric SMILES:CCCC=O
Canonical SMILES:CCCC=O
InChI:InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
Experimental Water Solubility:71 mg/mL at 25 oC [UNION CARBIDE (1974)]
Predicted Water Solubility:53.9 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.88 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.10 [Predicted by ALOGPS]; 1.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01412
PubChem SID:173310
PubChem CID:261
ChemIDplus:000123728
CHEBI:15743
HMDB:|HMDB03543|
PDB Component ID:
MetaCyc ID:|BUTANAL|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00383 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C111713,2,3,41113.6N_AN_A13.7
2C213911,12,7,82215.5N_AN_A15.9
3C212813,10,5,63345.7N_AN_A45.9
4C310612,9,144202.0N_AN_A202.4
5O951055N_AN_AN_AN_A
6H2211N_AN_A0.96N_AN_AN_A
7H3211N_AN_A0.96N_AN_AN_A
8H4211N_AN_A0.96N_AN_AN_A
9H7413N_AN_A1.66N_AN_AN_A
10H8413N_AN_A1.66N_AN_AN_A
11H5312N_AN_A2.4N_AN_AN_A
12H6312N_AN_A2.4N_AN_AN_A
13H1110N_AN_A9.72N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB03543||

C12N14 Mass data:72.0575148789
C13N14 Mass data:76.0709342301
C12N15 Mass data:72.0575148789
C13N15 Mass data:76.0709342301

Miscellanea

Order_Status:DONE
Organism:aci; ago; atc; atu; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bja; bld; bli; blo; bma; bme; bpa; bpe; bps; bsu; bth; btk; cac; cef; cel; cgb; cgl; cho; chy; cjk; cne; cpe; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; sba; dsmi; dspd; dtni; dyli; eba; eca; ecc; ece; ecj; eco; ecs; efa; ehi; eosa; eru; erw; fnu; ftu; gka; gox; gsu; hhe; hin; hit; hma; hsa; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mba; mbo; mja; mka; mlo; mma; mmp; mmu; mpa; mpe; msu; mtc; mth; mtu; neu; nfa; nph; oih; pab; pac; pae; pa; pfa; pfl; pfu; pgi; pha; pho; plu; pmu; ppr; ppu; psb; psp; pst; pto; rba; reu; rno; rpa; rso; rsp; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spz; stc; sth; stl; stm; stt; sty; tde; tel; tko; tma; tte; tth; tt; twh; tws; vch; vfi; vpa; vvu; vvy; wsu; xac; xcb; xcc; xoo; ype; ypk; ypm; yps; zmo; abo; aha; azo; bci; bmf; bpm; bta; bte; bur; bxe; cal; cff; chu; cno; cpf; cpr; cya; cyb; dde; dre; dsba; eci; ecp; ecsv; emte; fal; fra; ftf; fth; gbe; gfo; gme; hac; hch; hne; hso; hwa; ko; ldb; lsa; lsl; lwe; mav; msm; mta; nca; osa; pai; pca; pen; pfo; pol; ppd; ptr; rde; reh; ret; rfr; rha; rme; saa; sab; sao; sat; sbo; sdy; sgl; spd; sph; spi; spj; spk; sru; ssn; syg; tbd; tbr; ttj; xcv; xla; xtr; ypa; ypn; aful2234; asp62977; asp76114; bbac264462; bbro518; bfra295405; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bpar519; bper520; bpse28450; bsub1423; bsui204722; bthe226186; cace1488; ceff196164; cper1502; ctet212717; cvio243365; dvul882; erum302405; fnuc190304; gkau235909; gsul35554; hinf71421; hsp64091; lpla220668; lpne272624; lxyl281090; mlep1769; mlot381; mxan246197; oihe182710; paer287; pgin242619; pint246198; ptor263820; rpro782; save227882; sepi176280; spyo160490; spyo186103; taci2303; tden243275; tmar2336; tten119072; tthe300852; tvol50339; vvul216895; wsuc844; afm; ang; ani; aor; apl; bbt; bml; bmn; bmv; bpd; bpl; bra; cba; cbf; cbh; cbo; ccv; cdf; cfa; cha; cjd; cjj; ckl; cmi; dpkn; dsy; ecv; fps; ftl; ftn; ftw; gga; har; lbu; lip; llm; mbb; mbu; mfa; mhu; mmc; mms; mpt; msi; nmc; ots; pic; rci; sal; sdn; sen; sfr; sfv; shn; spf; spu; ssa; syr; syx; vco; vok; xom; yen; ypi
Location:Fridge C UW Box 2 B6
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: