Standard Compound Records

Database Entry: cq_04248

2D-Structure

3D-Structure

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Basic Information

Name:o-Xylene;o-Dimethylbenzene;o-Methyltoluene
Synonyms:o-Xylene;o-Dimethylbenzene;o-Methyltoluene;1,2-Dimethylbenzene;1,2-Xylene;2-Xylene;3,4-Xylene;95-47-6;AI3-08197;Benzene, 1,2-dimethyl-;Benzene, o-dimethyl-;CCRIS 905;EINECS 202-422-2;HSDB 134;NSC 60920;O-XYLENE;UN1307;Xylene, o-;Xylene, o-isomer;o-Xylene [UN1307] [Flammable liquid];o-Xylenes;o-Xylol;o-xylene;1,2-dimethylbenzene;1,2-xylene;ortho-xylene;dimethylbenzene
Molecular Weight:106.165
Formula:C8H10
CAS:95-47-6
Isomeric SMILES:CC1=CC=CC=C1C
Canonical SMILES:CC1=CC=CC=C1C
InChI:InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
Experimental Water Solubility:178 mg/L [SANEMASA,I ET AL. (1982)]
Predicted Water Solubility:0.21 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.12 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.16 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07212
PubChem SID:150286
PubChem CID:7237
ChemIDplus:000095476
CHEBI:
HMDB:
PDB Component ID:|OXE|
MetaCyc ID:|CPD-1421|
UM-BBD ID:|c0248|
BMRB ID:|o_xylene|

NMR related

MMCD Experimental_NMR: expnmr_00549 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C117715,5,6,71121.8N_AN_A19.6
2C118716,8,9,102121.8N_AN_A19.6
3C311412,13,133125.5N_AN_A125.8
4C312411,14,243125.5N_AN_A125.8
5C313511,15,355129.0N_AN_A129.5
6C314512,16,465129.0N_AN_A129.5
7C415617,13,1677137.0N_AN_A136.3
8C416618,14,1587137.0N_AN_A136.3
9H5317N_AN_A2.35N_AN_A2.20
10H6317N_AN_A2.35N_AN_A2.20
11H7317N_AN_A2.35N_AN_A2.20
12H8318N_AN_A2.35N_AN_A2.20
13H9318N_AN_A2.35N_AN_A2.20
14H10318N_AN_A2.35N_AN_A2.20
15H1111N_AN_A7.05N_AN_A6.95
16H2112N_AN_A7.05N_AN_A6.95
17H3213N_AN_A6.94N_AN_A6.95
18H4214N_AN_A6.94N_AN_A6.95

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 F2
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:
Comments: