Standard Compound Records

Database Entry: cq_01834

2D-Structure

3D-Structure

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Basic Information

Name:(R,R)-Butane-2,3-diol;(R,R)-2,3-Butanediol;(R,R)-2,3-Butylene glycol
Synonyms:(R,R)-Butane-2,3-diol;(R,R)-2,3-Butanediol;(R,R)-2,3-Butylene glycol;24347-58-8;C03044;(2R,3R)-butane-2,3-diol
Molecular Weight:90.121
Formula:C4H10O2
CAS:24347-58-8
Isomeric SMILES:C[C@H]([C@@H](C)O)O
Canonical SMILES:CC(C(C)O)O
InChI:InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:7.59E+005 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.36 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C03044
PubChem SID:5947
PubChem CID:225936
ChemIDplus:
CHEBI:16982
HMDB:
PDB Component ID:|BU3|
MetaCyc ID:|BUTANEDIOL|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00432 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C315616,13,11,93375.3N_AN_AN_A
2C316615,14,12,104375.3N_AN_AN_A
3C113515,3,4,51118.5N_AN_AN_A
4O11415,155N_AN_AN_AN_A
5C114516,6,7,82118.5N_AN_AN_A
6O12416,265N_AN_AN_AN_A
7H9315N_AN_A3.47N_AN_AN_A
8H10316N_AN_A3.47N_AN_AN_A
9H3213N_AN_A1.21N_AN_AN_A
10H4213N_AN_A1.21N_AN_AN_A
11H5213N_AN_A1.21N_AN_AN_A
12H6214N_AN_A1.21N_AN_AN_A
13H7214N_AN_A1.21N_AN_AN_A
14H8214N_AN_A1.21N_AN_AN_A
15H1111N_AN_A4.81N_AN_AN_A
16H2112N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:90.0680795652
C13N14 Mass data:94.0814989164
C12N15 Mass data:90.0680795652
C13N15 Mass data:94.0814989164

Miscellanea

Order_Status:DONE
Organism:aci; atc; ath; atu; bca; bce; cal; ecsi; elco; esbi; map; sme; spa; spz; cno; ddha; ko; sph; spi; spj; spk; asp62977; babo262698; bhal86665; blic279010; bsub1423; bsui204722; cace1488; cbur227377; cjei306537; frant; gvio251221; ljoh257314; llac1360; lmon265669; lpla220668; mace188937; mcap243233; mlot381; mmar267377; mmob267748; mpen28227; nmen65699; noce323261; oihe182710; paer287; pcar338963; saur158879; saur196620; saur282458; saur282459; saur93062; sepi176279; sepi176280; smel382; spne1313; spne170187; spom246200; spyo186103; spyo295319; ssp1131-1; sthe264199; sthe292459; sthe299768; tthe300852; vcho243277; vcho; afm; llm; nmc; pic; ssa
Location:Fridge C UW Box 3 G6
Isomer:
Salt:
Data Source:kegg;pdb;biocyc
Similar Structure:|cq_01836||cq_17467|
Comments: