Standard Compound Records

Database Entry: cq_03757

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:p-Cumate
Synonyms:p-Cumate;4-(1-Methylethyl)benzoic acid;4-09-00-01843 (Beilstein Handbook Reference);4-Isopropylbenzoic acid;536-66-3;AI3-17970;BRN 1907514;Benzoic acid, 4-(1-methylethyl)-;Benzoic acid, p-isopropyl-;Benzoic acid, p-isopropyl- (8CI);CUMIC ACID;Cuminic acid;EINECS 208-642-5;NSC 1907;p-Isopropylbenzoic acid;4-isopropylbenzoic acid;4-propan-2-ylbenzoic acid
Molecular Weight:164.20108
Formula:C10H12O2
CAS:536-66-3
Isomeric SMILES:CC(C)C1=CC=C(C=C1)C(=O)O
Canonical SMILES:CC(C)C1=CC=C(C=C1)C(=O)O
InChI:InChI=1/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
Experimental Water Solubility:151 mg/L [STEPHEN,T & STEPHEN,T (1963)]
Predicted Water Solubility:0.28 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.40 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.86 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06578
PubChem SID:154127
PubChem CID:10820
ChemIDplus:000536663
CHEBI:28122
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-1004|
UM-BBD ID:|c0378|
BMRB ID:|4_isopropylbenzoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00676 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1221324,6,7,81123.3N_AN_AN_A
2C1231324,9,10,112123.3N_AN_AN_A
3C317915,21,433126.0N_AN_AN_A
4C318916,21,543126.0N_AN_AN_A
5C315817,20,255130.0N_AN_AN_A
6C316818,20,365130.0N_AN_AN_A
7C4211217,18,2488153.5N_AN_AN_A
8C4201115,16,1999127.5N_AN_AN_A
9C3241422,23,21,127736.3N_AN_AN_A
10C4191020,14,131010169.5N_AN_AN_A
11O14719,11111N_AN_AN_AN_A
12O136191211N_AN_AN_AN_A
13H6422N_AN_A1.24N_AN_AN_A
14H7422N_AN_A1.24N_AN_AN_A
15H8422N_AN_A1.24N_AN_AN_A
16H9423N_AN_A1.24N_AN_AN_A
17H10423N_AN_A1.24N_AN_AN_A
18H11423N_AN_A1.24N_AN_AN_A
19H12524N_AN_A2.95N_AN_AN_A
20H4317N_AN_A7.34N_AN_AN_A
21H5318N_AN_A7.34N_AN_AN_A
22H2215N_AN_A8.09N_AN_AN_A
23H3216N_AN_A8.09N_AN_AN_A
24H1114N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:164.083729629
C13N14 Mass data:174.117278007
C12N15 Mass data:164.083729629
C13N15 Mass data:174.117278007

Miscellanea

Order_Status:DONE
Organism:map; ko; asp62977; asp76114; bhal86665; bpse28450; ceff196164; hsp64091; lpla220668; mlot381; neur228410; nfar247156; oihe182710; save227882; scoe1902
Location:Fridge C UW Box 4 I5
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: