Standard Compound Records

Database Entry: cq_12116

2D-Structure

3D-Structure

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Basic Information

Name:1-BROMOBUTANE
Synonyms:1-BROMOBUTANE;1-bromobutane
Molecular Weight:137.01826
Formula:C4H9Br
CAS:
Isomeric SMILES:CCCCBr
Canonical SMILES:CCCCBr
InChI:InChI=1/C4H9Br/c1-2-3-4-5/h2-4H2,1H3
Experimental Water Solubility:
Predicted Water Solubility:6.41 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.81 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|BBU|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1BR111155N_AN_AN_AN_A
2C21161,13,2,34433.4N_AN_AN_A
3C213811,14,7,83334.8N_AN_AN_A
4C214913,12,9,102221.1N_AN_AN_A
5C112714,4,5,61113.1N_AN_AN_A
6H2211N_AN_A3.3N_AN_AN_A
7H3211N_AN_A3.3N_AN_AN_A
8H7413N_AN_A1.79N_AN_AN_A
9H8413N_AN_A1.79N_AN_AN_A
10H9514N_AN_A1.33N_AN_AN_A
11H10514N_AN_A1.33N_AN_AN_A
12H4312N_AN_A0.96N_AN_AN_A
13H5312N_AN_A0.96N_AN_AN_A
14H6312N_AN_A0.96N_AN_AN_A

Mass Spectra related

C12N14 Mass data:135.988762889
C13N14 Mass data:140.00218224
C12N15 Mass data:135.988762889
C13N15 Mass data:140.00218224

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: