Standard Compound Records

Database Entry: cq_03902

2D-Structure

3D-Structure

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Basic Information

Name:p-Xylene;1,4-Dimethylbenzene;p-Methyltoluene
Synonyms:p-Xylene;1,4-Dimethylbenzene;p-Methyltoluene;1,4-Xylene;106-42-3;4-Xylene;AI3-52255;Benzene, 1,4-dimethyl-;Benzene, p-dimethyl-;CCRIS 910;Chromar;EINECS 203-396-5;HSDB 136;NSC 72419;P-XYLENE;Scintillar;UN1307;Xylene, p-;Xylene, p-isomer;p-Dimethylbenzene;p-Xylene [UN1307] [Flammable liquid];p-Xylol;p-xylene;1,4-dimethylbenzene;1,4-xylene;para-xylene;dimethylbenzene;p-Xylenes
Molecular Weight:106.165
Formula:C8H10
CAS:106-42-3
Isomeric SMILES:CC1=CC=C(C=C1)C
Canonical SMILES:CC1=CC=C(C=C1)C
InChI:InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
Experimental Water Solubility:162 mg/L [SANEMASA,I ET AL. (1982)]
Predicted Water Solubility:0.20 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.15 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.15 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06756
PubChem SID:150903
PubChem CID:7809
ChemIDplus:000106423
CHEBI:
HMDB:
PDB Component ID:|PXY|
MetaCyc ID:|CPD-1422|
UM-BBD ID:|c0083|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C117515,5,6,71124.3N_AN_A20.9
2C118516,8,9,102124.3N_AN_A20.9
3C311312,15,133129.0N_AN_A129.1
4C313314,15,343129.0N_AN_A129.1
5C312311,16,253129.0N_AN_A129.1
6C314313,16,463129.0N_AN_A129.1
7C415417,11,1377135.5N_AN_A134.6
8C416418,12,1487135.5N_AN_A134.6
9H5217N_AN_A2.19N_AN_AN_A
10H6217N_AN_A2.19N_AN_AN_A
11H7217N_AN_A2.19N_AN_AN_A
12H8218N_AN_A2.19N_AN_AN_A
13H9218N_AN_A2.19N_AN_AN_A
14H10218N_AN_A2.19N_AN_AN_A
15H1111N_AN_A6.94N_AN_AN_A
16H3113N_AN_A6.94N_AN_AN_A
17H2112N_AN_A6.94N_AN_AN_A
18H4114N_AN_A6.94N_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 C5
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:
Comments: