p-Cymen-8-ol

  • GreenMolBD CID : 60
  • Molecular Formula : C10H14O
  • Molecular Weight : 150.221
  • Exact Molecular Mass : 150.104
  • IUPAC Name : 2-(4-methylphenyl)propan-2-ol
  • InChI : InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3
  • InChI Key : XLPDVYGDNRIQFV-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CC=C(C=C1)C(C)(C)O
  • Isomeric SMILES : Cc1ccc(cc1)C(C)(C)O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

1.2. Taxonomy Tree

1.3. Alternative Parent

Toluenes; Tertiary alcohols; Hydrocarbon derivatives; Aromatic alcohols;

1.4. Molecular Framework

Aromatic homomonocyclic compounds

1.5. Substituents

Phenylpropane; Toluene; Tertiary alcohol; Organic oxygen compound; Hydrocarbon derivative; Aromatic alcohol; Organooxygen compound; Alcohol; Aromatic homomonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.53392 20.23 1 1 11 1 6 6 4.65408 235.109 183.221 0.638942

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-54.903594 1.32 -4.426 -9.2064 0.35408 4.78

4. Compound Reactivity

DLP nRFG nLMR
3 0 2

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 6.74302 10984.8 0.0525753 Mild None Severe Non-Degradable 0.135987 44.8047

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
2-(4-methylphenyl)propan-2-ol
p-Cymen-8-ol
1197-01-9
8-Hydroxy-p-cymene
2-(4-Methylphenyl)-2-propanol
2-p-Tolyl-2-propanol
Dimethyl-p-tolyl carbinol
p,alpha,alpha-Trimethylbenzyl alcohol
Cymen-8-ol, p-
1-Methyl-4-(1-hydroxy-1-methylethyl)benzene
2-p-tolylpropan-2-ol
2-(P-Methylphenyl)-2-propanol
P-CYMENE-8-OL
UNII-6TFS69V5BW
2-(p-tolyl)propan-2-ol
para-Cymen-8-ol
alpha,alpha,4-Trimethylbenzyl alcohol
p-Cymenol-8
alpha,alpha,4-Trimethylbenzenemethanol
FEMA No. 3242
1-Methyl-4-(alpha-hydroxyisopropyl)benzene
EINECS 214-817-7
Benzenemethanol, .alpha.,.alpha.,4-trimethyl-
NSC 361057
Trimethylbenzyl alcohol, P,alpha,alpha-
Benzenemethanol, alpha,alpha,4-trimethyl-
AI3-00732
XLPDVYGDNRIQFV-UHFFFAOYSA-N
cherry propanol
p-Cymenol
8-p-cymenol
P-Cymen-alpha-ol
a-Hydroxy-p-cymene
Cimen-8-ol
Cymen-8-ol
NSC361057
p-Cymen-.alpha.-ol
8-hydroxy para-cymene
Dimethyl-p-tolylcarbinol
AC1Q2JWT
DSSTox_CID_4890
p-(Hydroxyisopropyl)toluene
6TFS69V5BW
DSSTox_RID_77570
DSSTox_GSID_24890
laquo Rhoraquo -Cymene-8-ol
SCHEMBL858049
AC1L240X
CHEMBL3186822
DTXSID0024890
p-Mentha-1,3,5-trien-8-ol
FEMA 3242
p,|A,|A-Trimethylbenzyl alcohol
XLPDVYGDNRIQFV-UHFFFAOYSA-
2-(4-methylphenyl) propan-2-ol
ZINC1596590
Tox21_302135
a,a,4-Trimethylbenzenemethanol, 9CI
a,a,4-Trimethylbenzyl alcohol, 8CI
LS-626
SBB063535
AKOS009996535
alpha,alpha,4-Trimethyl-Benzenemethanol
MCULE-6281738910
NSC-361057
NCGC00255334-01
AN-20652
OR040195
OR208039
CAS-1197-01-9
DB-012809
KB-163082
TC-020265
TL8000526
FT-0652415
1-Methyl-4-(.alpha.-hydroxyisopropyl)benzene
A804340
I01-1997
p,alpha,alpha-Trimethylbenzyl alcohol, >=95%, FG
InChI=1/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
p-Cymen-8-ol
Abelmoschus esculentus (L.) Moench Pod 3
Coriandrum sativum Linn. Fruit 17
Curcuma amada Rhizome 4 , 15
Curcuma aromatica Salisb. Leaf 7
Cyperus rotundus L Tuber 6 , 7
Lippia nodiflora (L.) Pod 2
Litchi chinensis Fruit 4 , 9
Mangifera indica Fruit 7

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
49830540Hangzhou Trylead Chemical TechnologySource URLSource DetailTL8000526Source Record URL
104334734ABI ChemSource URLSource DetailAC1L240XSource Record URL
117411601ABI ChemSource URLSource DetailAC1Q2JWTSource Record URL
85171821ISpharmSource URLSource DetailI01-1997Source Record URL
165373701MculeSource URLSource DetailMCULE-6281738910Source Record URL
316963966ParchemSource URLSource Detail19742Source Record URL
318756841Chem-Space.com DatabaseSource URLSource DetailCSC011345916Source Record URL
335989760Acorn PharmaTech Product ListSource URLSource DetailACN-041990Source Record URL
146132938AKos Consulting & SolutionsSource URLSource DetailAKOS009996535Source Record URL
319456729eNovation ChemicalsSource URLSource DetailD399888Source Record URL
292715549Aurora Fine Chemicals LLCSource URLSource DetailA01.283.676Source Record URL
162244167Chembase.cnSource URLSource Detail150005Source Record URL
313414997ChemhereSource URLSource DetailAchem022487Source Record URL
312317430ChemShuttleSource URLSource Detail130999Source Record URL
126674878ChemMolSource URLSource Detail49413527Source Record URL
203091297Debye Scientific Co., LtdSource URLSource DetailDB-012809Source Record URL
172827327Nanjing KaimuboSource URLSource DetailKB-163082Source Record URL
123054670Creasyn FinechemSource URLSource Detail1020Source Record URL
99234170Creasyn FinechemSource URLSource Detail827Source Record URL
99214407TractusSource URLSource DetailTC-020265Source Record URL
3627658441717 CheMall CorporationSource URLSource DetailBG04451370Source Record URL
3603682311717 CheMall CorporationSource URLSource DetailBG07209519Source Record URL
164826203Finetech Industry LimitedSource URLSource DetailFT-0652415Source Record URL
131296136Amadis ChemicalSource URLSource DetailA804340Source Record URL
256219834ZINCSource URLSource DetailZINC1596590Source Record URL
347631605LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN01743254Source Record URL
223656189AN PharmaTechSource URLSource DetailAN-20652Source Record URL
24901580Sigma-AldrichSource URLSource DetailW324205_ALDRICHSource Record URL
355087378MuseChemSource URLSource DetailM050602Source Record URL
348616412Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0134563Source Record URL
341109321Boc SciencesSource URLSource Detail1197-01-9Source Record URL
57328638NovoSeekSource URLSource Detail14529Source Record URL
342419779Wubei-BiochemSource URLSource DetailWU000443CASource Record URL