Standard Compound Records

Database Entry: cq_03754

2D-Structure

3D-Structure

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Basic Information

Name:p-Cymene
Synonyms:p-Cymene;1-Isopropyl-4-methylbenzene;1-Methyl-4-(1-methylethyl)benzene;1-Methyl-4-isopropylbenzene;2-p-Tolylpropane;4-Cymene;4-Isopropyl-1-methylbenzene;4-Isopropyltoluene;4-Methyl-1-isopropylbenzene;4-Methylisopropylbenzene;99-87-6;AI3-02272;Benzene, 1-isopropyl-4-methyl-;Benzene, 1-methyl-4-(1-methylethyl)-;Camphogen;Cumene, p-methyl-;Cymene, p-;Dolcymene;EINECS 202-796-7;FEMA No. 2356;HSDB 5128;NSC 4162;P-CYMENE;Para-cymene;Paracymene;Paracymol;UN2046;p-Cymene [UN2046] [Flammable liquid];p-Cymol;p-Isopropylmethylbenzene;p-Isopropyltoluene;p-Methylcumene;p-Methylisopropylbenzene;p-cymene;1-methyl-4-propan-2-yl-benzene;1-isopropyl-4-methyl-benzene;Isopropyltoluene;1-(1-methylethyl)-4-methylbenzene;Methyl-4-(1-methylethyl)benzene;p-Cymene [UN2046] [Flammable liquid];Benzene, 1-methyl-4- (1-methylethyl)-;4-methyl-1-(propan-2-yl)benzene;P-cimene;Cymene;1-isopropyl-4-methylbenzene (ACD/Name 4.0);4-Isopropylbenzyl radical;1-Methyl-4-(1-methylethyl)-benzene;p-Mentha-1,3,5-triene;Cymol;4-methyl isopropylbenzene;benzene, 1-methyl-4-methylethyl-;P-methyl cumene;BENZENE,1-ISOPROPYL,4-METHYL P-CYMENE
Molecular Weight:134.21816
Formula:C10H14
CAS:99-87-6
Isomeric SMILES:CC1=CC=C(C=C1)C(C)C
Canonical SMILES:CC1=CC=C(C=C1)C(C)C
InChI:InChI=1/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
Experimental Water Solubility:0.0234 mg/mL at 25 oC [BANERJEE,S et al.(1980)]
Predicted Water Solubility:0.02 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.10 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C06575
PubChem SID:150534
PubChem CID:7463
ChemIDplus:000099876
CHEBI:28768
HMDB:|HMDB05805|
PDB Component ID:
MetaCyc ID:|CPD-1001|
UM-BBD ID:|c0375|
BMRB ID:|p_cymene|

NMR related

MMCD Experimental_NMR: expnmr_00527 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1211019,5,6,73324.3N_AN_A21.0
2C1221124,8,9,101123.3N_AN_A24.2
3C1231124,11,12,132123.3N_AN_A24.2
4C315617,19,144128.5N_AN_A129.1
5C316618,19,254128.5N_AN_A129.1
6C317715,20,366126.0N_AN_A126.3
7C318716,20,476126.0N_AN_A126.3
8C419821,15,1699135.5N_AN_A135.0
9C420917,18,241010145.5N_AN_A145.3
10C3241222,23,20,148836.3N_AN_A33.9
11H5321N_AN_A2.19N_AN_AN_A
12H6321N_AN_A2.19N_AN_AN_A
13H7321N_AN_A2.19N_AN_AN_A
14H8422N_AN_A1.19N_AN_AN_A
15H9422N_AN_A1.19N_AN_AN_A
16H10422N_AN_A1.19N_AN_AN_A
17H11423N_AN_A1.19N_AN_AN_A
18H12423N_AN_A1.19N_AN_AN_A
19H13423N_AN_A1.19N_AN_AN_A
20H14524N_AN_A2.86N_AN_AN_A
21H1115N_AN_A6.98N_AN_AN_A
22H2116N_AN_A6.98N_AN_AN_A
23H3217N_AN_A7.19N_AN_AN_A
24H4218N_AN_A7.19N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB05805||

C12N14 Mass data:134.109550449
C13N14 Mass data:144.143098827
C12N15 Mass data:134.109550449
C13N15 Mass data:144.143098827

Miscellanea

Order_Status:DONE
Organism:map; ko; hsa; asp62977; asp76114; bhal86665; bpse28450; ceff196164; hsp64091; lpla220668; mlot381; neur228410; nfar247156; oihe182710; save227882; scoe1902
Location:Fridge C UW Box 4 H1
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:
Comments: