Standard Compound Records

Database Entry: cq_03451

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:1-Butanol;n-Butanol
Synonyms:1-Butanol;n-Butanol;1-Butyl alcohol;1-Hydroxybutane;107569-51-7;220713-25-7;42031-19-6;71-36-3;AI3-00405;Alcool butylique [French];Butanol;Butanol [French];Butanol, 1-;Butanolen [Dutch];Butanolo [Italian];Butyl alcohol;Butyl alcohol (natural);Butyl hydroxide;Butylowy alkohol [Polish];Butyric alcohol;Butyric or normal primary butyl alcohol;CCRIS 4321;CCS 203;EINECS 200-751-6;FEMA No. 2178;FEMA Number 2178;HSDB 48;Hemostyp;Methylolpropane;N-BUTYL ALCOHOL;NSC 62782;Normal primary butyl alcohol;Propyl carbinol;Propylcarbinol;Propylmethanol;RCRA waste no. U031;RCRA waste number U031;n-Butan-1-ol;butan-1-ol;Alcool butylique;BUT;BuOH;Butanol-1;Butanolen;Butanolo;Butyl orthotitanate;Butyl titanate;Butyl titanate (IV) (;Butyl zirconate;Butylowy alkohol;NBA;NBU;Tetrabutoxytitanium;Tetrabutoxyzirconium;Tetrabutyl orthotitanate;Tetrabutyl titanate;Tetrabutyl zirconate;Tin tetrabutanolate;Titanium butoxide (Ti;Titanium tetrabutoxide;Titanium tetrabutylate;Tyzor BP;Tyzor TBT;Zirconic acid butyl ester;Zirconium tetrabutoxide;n-Butanolbutanolen;n-Butylalkohol;n-C4H9OH
Molecular Weight:74.1216
Formula:C4H10O
CAS:107569-51-7;220713-25-7;42031-19-6;71-36-3
Isomeric SMILES:CCCCO
Canonical SMILES:CCCCO
InChI:InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
Experimental Water Solubility:63.2 mg/mL at 25 oC [TEWARI,YB et al. (1982)]
Predicted Water Solubility:151 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.88 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.84 [Predicted by ALOGPS]; 0.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C06142
PubChem SID:149208
PubChem CID:263
ChemIDplus:000071363
CHEBI:28885
HMDB:|HMDB04327|
PDB Component ID:|1BO|
MetaCyc ID:|BUTANOL|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00476 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C112714,2,3,41114.1N_AN_A15.2
2C214912,15,7,82218.7N_AN_A20.3
3C2151014,13,9,103334.4N_AN_A36.0
4C213815,11,5,64462.5N_AN_A62.9
5O11613,155N_AN_AN_AN_A
6H2212N_AN_A0.96N_AN_AN_A
7H3212N_AN_A0.96N_AN_AN_A
8H4212N_AN_A0.96N_AN_AN_A
9H7414N_AN_A1.33N_AN_AN_A
10H8414N_AN_A1.33N_AN_AN_A
11H9515N_AN_A1.48N_AN_AN_A
12H10515N_AN_A1.48N_AN_AN_A
13H5313N_AN_A3.53N_AN_AN_A
14H6313N_AN_A3.53N_AN_AN_A
15H1111N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:74.0731649431
C13N14 Mass data:78.0865842943
C12N15 Mass data:74.0731649431
C13N15 Mass data:78.0865842943

Miscellanea

Order_Status:DONE
Organism:aci; ago; atc; atu; baa; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bja; bld; bli; bma; bme; bpa; bpe; bps; bsu; bth; btk; cac; cef; cel; cgb; cgl; chy; cjk; cne; cpe; ctc; cte; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dsba; dsmi; dspd; dtni; yli; eba; eca; ecc; ecj; eco; efa; ehi; eru; erw; fnu; ftu; gka; gox; gsu; hhe; hin; hit; hma; hsa; lac; lic; lil; ljo; lpf; lpl; lpn; lpp; lxx; map; mba; mbo; mja; mka; mlo; mma; mmp; mmu; mpa; mpe; mtc; mth; mtu; neu; nfa; nph; oih; pab; pac; pae; pai; pfa; pfl; pfu; pha; pho; ppr; ppu; psb; psp; pst; pto; rba; rno; rpa; rso; rsp; sac; sak; sam; sau; sav; sce; sco; sec; ser; sfx; sil; sma; sme; spa; spb; spo; spt; spz; sth; stm; stt; sty; tde; tko; tma; tte; tth; ttj; 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; bxe; cal; cff; chu; cno; cpf; cpr; dde; dre; dyli; eci; ecp; ecsv; emte; fal; fra; ftf; fth; gbe; gfo; gme; hac; hch; hne; hso; hwa; ko; ldb; lsa; lsl; lwe; mav; msm; osa; pca; pen; pfo; pol; ptr; rde; reh; ret; reu; rfr; rha; sab; sao; sat; spd; sph; spi; spj; spk; sru; ssn; syg; tbd; tbr; xcv; xla; xtr; ypa; 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; mms; mpt; msi; nmc; ots; pic; rci; rme; sal; sen; spu; ssa; syr; syx; vco; vok; xom; yen; ypi
Location:Fridge C UW Box 4 F4
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc
Similar Structure:
Comments: