Standard Compound Records

Database Entry: cq_00178

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Butanoic acid;Butanoate;Butyrate;Butyric acid
Synonyms:Butanoic acid;Butanoate;Butyrate;Butyric acid;1-Butyric acid;1-Propanecarboxylic acid;107-92-6;4-02-00-00779 (Beilstein Handbook Reference);AI3-15306;BRN 0906770;BUTYRIC ACID;Butanic acid;Buttersaeure [German];Butyric acid (natural);Butyric acid [UN2820] [Corrosive];CCRIS 6552;EINECS 203-532-3;Ethylacetic acid;FEMA No. 2221;FEMA Number 2221;HSDB 940;Kyselina maselna [Czech];NSC 8415;Propylformic acid;UN2820;n-Butanoic acid;n-Butyric acid;butyric acid;butanoic acid;HMDB00039;;1-Butyrate;1-Propanecarboxylate;1-butanoate;1-butanoic acid;Butanate;Buttersaeure;Ethylacetate;Honey robber;Kyselina maselna;Propanecarboxylate;Propanecarboxylic acid;Propylformate;n-Butanoate;n-Butyrate;Butyrate (n-C4:0);2-butanoate
Molecular Weight:88.10512
Formula:C4H8O2
CAS:107-92-6
Isomeric SMILES:CCCC(=O)O
Canonical SMILES:CCCC(=O)O
InChI:InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
Experimental Water Solubility:60.0 mg/mL [HEMPHILL,L & SWANSON,WS (1964)]
Predicted Water Solubility:224 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.79 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.78 [Predicted by ALOGPS]; 0.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00246
PubChem SID:151005
PubChem CID:264
ChemIDplus:000107926
CHEBI:30772
HMDB:|HMDB00039|
PDB Component ID:|BUA|
MetaCyc ID:|BUTYRIC_ACID|
UM-BBD ID:|c0035|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00339 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00039||

HMDB_EXPERIMENTAL_CNMR: HMDB00039||

HMDB_EXPERIMENTAL_HSQC: HMDB00039||

HMDB_PREDICTED_HNMR: HMDB00039 ||

HMDB_PREDICTED_CNMR: HMDB00039 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O10611,155N_AN_AN_AN_A
2C411710,13,944177.5N_AN_A179.4
3C213911,14,5,63338.3N_AN_A36.2
4C2141013,12,7,82218.1N_AN_A18.7
5C112814,2,3,41113.5N_AN_A13.7
6O951165N_AN_AN_AN_A
7H5313N_AN_A2.23N_AN_A2.29
8H6313N_AN_A2.23N_AN_A2.29
9H7414N_AN_A1.6N_AN_A1.67
10H8414N_AN_A1.6N_AN_A1.67
11H2212N_AN_A0.96N_AN_A0.90
12H3212N_AN_A0.96N_AN_A0.90
13H4212N_AN_A0.96N_AN_A0.90
14H1110N_AN_A12.35N_AN_A11.97

Mass Spectra related

HMDB_MASS_SPEC: HMDB00039||

C12N14 Mass data:88.052429501
C13N14 Mass data:92.0658488522
C12N15 Mass data:88.052429501
C13N15 Mass data:92.0658488522

Miscellanea

Order_Status:DONE
Organism:aci; baa; ban; bar; bat; bba; bca; bce; bcz; bfs; bld; bli; bme; bsu; bth; btk; cac; cgb; cgl; cpe; cps; ctc; dra; dvu; eca; ecc; ecj; eco; efa; egma; gka; hin; hit; hsa; lin; lmf; lmo; map; oih; pgi; plu; spa; spb; spg; spm; sps; spy; spz; sth; tma; tte; bfr; bja; bta; cpf; cpr; dde; eci; ecp; gme; ko; lwe; mmu; nha; pca; rde; rpc; rru; sat; sph; spi; spj; spk; aful2234; asp62977; asp76114; baph224915; bbac264462; bbro518; bfra295405; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bsub1423; bsui204722; bthe226186; cace1488; caulo; ceff196164; cglu196627-1; cglu196627; cpel335992; cper1502; ctet212717; cvio243365; daro159087; ddes207559; dpsy177439; dvul882; ecan269484; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; hinf281310; hinf71421; hmar272569; hsp64091; iloi283942; laci272621; lint189518; llac1360; lpla220668; lpne272624; lxyl281090; mace188937; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mtbcdc; mtbrv; mxan246197; noce323261; nwin323098; oihe182710; paer287; parc259536; pcar338963; pfa; pgin242619; pint246198; plum243265; ppro298386; psp117; ptor263820; reut264198; rpro782; rsph272943; rtyp257363; save227882; scoe1902; sepi176280; smel382; sone211586; spne1313; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; sthe264199; sthe292459; sthe299768; taci2303; tden243275; tmar2336; tten119072; tthe300852; tvol50339; vfis312309; vvul216895; wsuc844; xaxo190486; xcam314565; ypes632; ypse273123; ade; bay; bcy; cba; cbf; cbh; cbo; cdf; ckl; dge; dsy; ecv; fno; spf; tme
Location:Fridge C UW Box 1 B6
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: