Standard Compound Records

Database Entry: cq_10179

2D-Structure

3D-Structure

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Basic Information

Name:3,3'-Dimethylbisphenol A;2,2-Bis(4-hydroxy-3-methylphenyl)propane
Synonyms:3,3'-Dimethylbisphenol A;2,2-Bis(4-hydroxy-3-methylphenyl)propane;2,2-Bis(3-methyl-4-hydroxyphenyl)propane;3,3'-Dimethyldian;33935-87-4;4,4'-(1-Methylethylidene)bis(2-methylphenol);4,4'-Isopropylidenebis(2-methylphenol);4,4'-Isopropylidenedi-o-cresol;4-06-00-06751 (Beilstein Handbook Reference);79-97-0;AI3-61721;BRN 2053755;Bisphenol C;Dicresylolpropane;EINECS 201-240-0;NSC 408489;Nonox DCP;Phenol, 4,4'-(1-methylethylidene)bis(2-methyl-;o-CRESOL, 4,4'-ISOPROPYLIDENEDI-;o-Cresol, 4,4'-(2,2-propylene)bis-;4-[1-(4-hydroxy-3-methyl-phenyl)-1-methyl-ethyl]-2-methyl-phenol;4-[2-(4-hydroxy-3-methyl-phenyl)propan-2-yl]-2-methyl-phenol
Molecular Weight:256.3395
Formula:C17H20O2
CAS:33935-87-4;79-97-0
Isomeric SMILES:CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C)O
Canonical SMILES:CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C)O
InChI:InChI=1/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3
Experimental Water Solubility:
Predicted Water Solubility:7.46 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.74 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C14339
PubChem SID:149594
PubChem CID:6620
ChemIDplus:000079970
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
1C1351431,9,10,111118.4N_AN_AN_A
2C1361432,12,13,142118.4N_AN_AN_A
3C1371539,15,16,173330.9N_AN_AN_A
4C1381539,18,19,204330.9N_AN_AN_A
5C325923,33,555126.5N_AN_AN_A
6C326924,34,665126.5N_AN_AN_A
7C323825,29,377116.5N_AN_AN_A
8C324826,30,487116.5N_AN_AN_A
9C3271031,33,799131.5N_AN_AN_A
10C3281032,34,8109131.5N_AN_AN_A
11C4311235,27,291111126.5N_AN_AN_A
12C4321236,28,301211126.5N_AN_AN_A
13C4331325,27,391313138.5N_AN_AN_A
14C4341326,28,391413138.5N_AN_AN_A
15C4291123,31,211515153.5N_AN_AN_A
16C4301124,32,221615153.5N_AN_AN_A
17C4391637,38,33,34171743.0N_AN_AN_A
18O21729,11818N_AN_AN_AN_A
19O22730,21918N_AN_AN_AN_A
20H9535N_AN_A2.35N_AN_AN_A
21H10535N_AN_A2.35N_AN_AN_A
22H11535N_AN_A2.35N_AN_AN_A
23H12536N_AN_A2.35N_AN_AN_A
24H13536N_AN_A2.35N_AN_AN_A
25H14536N_AN_A2.35N_AN_AN_A
26H15637N_AN_A1.69N_AN_AN_A
27H16637N_AN_A1.69N_AN_AN_A
28H17637N_AN_A1.69N_AN_AN_A
29H18638N_AN_A1.69N_AN_AN_A
30H19638N_AN_A1.69N_AN_AN_A
31H20638N_AN_A1.69N_AN_AN_A
32H5325N_AN_A6.92N_AN_AN_A
33H6326N_AN_A6.92N_AN_AN_A
34H3223N_AN_A6.53N_AN_AN_A
35H4224N_AN_A6.53N_AN_AN_A
36H7427N_AN_A6.92N_AN_AN_A
37H8428N_AN_A6.92N_AN_AN_A
38H1121N_AN_A9.83N_AN_AN_A
39H2122N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:256.146329886
C13N14 Mass data:273.203362129
C12N15 Mass data:256.146329886
C13N15 Mass data:273.203362129

Miscellanea

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