Standard Compound Records

Database Entry: cq_04244

2D-Structure

3D-Structure

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Basic Information

Name:m-Xylene;1,3-Dimethylbenzene;1,3-Xylene
Synonyms:m-Xylene;1,3-Dimethylbenzene;1,3-Xylene;108-38-3;3-Xylene;AI3-08916;Benzene, 1,3-dimethyl-;Benzene, m-dimethyl-;CCRIS 907;EINECS 203-576-3;HSDB 135;M-XYLENE;NSC 61769;UN1307;Xylene, m-;Xylene, m-isomer;m-Dimethylbenzene;m-Methyltoluene;m-Xylene [UN1307] [Flammable liquid];m-Xylol;m-xylene;1,3-dimethylbenzene;1,3-xylene;meta-xylene;dimethylbenzene;xylol;m-Xylenes
Molecular Weight:106.165
Formula:C8H10
CAS:108-38-3
Isomeric SMILES:CC1=CC(=CC=C1)C
Canonical SMILES:CC1=CC(=CC=C1)C
InChI:InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
Experimental Water Solubility:161 mg/L [SANEMASA,I ET AL. (1982)]
Predicted Water Solubility:0.20 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.20 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.15 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07208
PubChem SID:151038
PubChem CID:7929
ChemIDplus:000108383
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|META-XYLENE|
UM-BBD ID:|c0240|
BMRB ID:|m_xylene|

NMR related

MMCD Experimental_NMR: expnmr_00577 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C117915,5,6,71124.6N_AN_A21.3
2C118916,8,9,102124.6N_AN_A21.3
3C311512,13,133128.5N_AN_A128.3
4C312611,15,244126.0N_AN_A126.3
5C313611,16,354126.0N_AN_A126.3
6C314715,16,466131.0N_AN_A130.0
7C415817,12,1477138.5N_AN_A137.6
8C416818,13,1487138.5N_AN_A137.6
9H5417N_AN_A2.35N_AN_AN_A
10H6417N_AN_A2.35N_AN_AN_A
11H7417N_AN_A2.35N_AN_AN_A
12H8418N_AN_A2.35N_AN_AN_A
13H9418N_AN_A2.35N_AN_AN_A
14H10418N_AN_A2.35N_AN_AN_A
15H1111N_AN_A7.02N_AN_AN_A
16H2212N_AN_A6.87N_AN_AN_A
17H3213N_AN_A6.87N_AN_AN_A
18H4314N_AN_A6.86N_AN_AN_A

Mass Spectra related

C12N14 Mass data:106.078250321
C13N14 Mass data:114.105089023
C12N15 Mass data:106.078250321
C13N15 Mass data:114.105089023

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 5 F5
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: