Standard Compound Records

Database Entry: cq_16401

2D-Structure

3D-Structure

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Basic Information

Name:4-Isopropyl-3-methylphenol;4-Isopropyl-m-cresol;o-Cymen-5y-ol
Synonyms:4-Isopropyl-3-methylphenol;4-Isopropyl-m-cresol;o-Cymen-5y-ol
Molecular Weight:150.21756
Formula:C10H14O
CAS:3228-02-2
Isomeric SMILES:[H]OC1=C([H])C(=C(C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3
Experimental Water Solubility:
Predicted Water Solubility:286 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.52 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C14741
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
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
1C3181119,20,466114.5N_AN_AN_A
2C4191218,16,1599155.5N_AN_AN_A
3C316919,17,244112.5N_AN_AN_A
4C3171016,21,355127.5N_AN_AN_A
5C4211417,20,251010139.0N_AN_AN_A
6C4201321,18,2288135.5N_AN_AN_A
7O15819,11111N_AN_AN_AN_A
8C3251721,23,24,147733.8N_AN_AN_A
9C1231625,8,9,101123.6N_AN_AN_A
10C1241625,11,12,132123.6N_AN_AN_A
11C1221520,5,6,73322.7N_AN_AN_A
12H4418N_AN_A6.45N_AN_AN_A
13H2216N_AN_A6.46N_AN_AN_A
14H3317N_AN_A6.84N_AN_AN_A
15H1115N_AN_A9.83N_AN_AN_A
16H14725N_AN_A3.12N_AN_AN_A
17H8623N_AN_A1.29N_AN_AN_A
18H9623N_AN_A1.29N_AN_AN_A
19H10623N_AN_A1.29N_AN_AN_A
20H11624N_AN_A1.29N_AN_AN_A
21H12624N_AN_A1.29N_AN_AN_A
22H13624N_AN_A1.29N_AN_AN_A
23H5522N_AN_A2.35N_AN_AN_A
24H6522N_AN_A2.35N_AN_AN_A
25H7522N_AN_A2.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:150.104465071
C13N14 Mass data:160.138013449
C12N15 Mass data:150.104465071
C13N15 Mass data:160.138013449

Miscellanea

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