Standard Compound Records

Database Entry: cq_03755

2D-Structure

3D-Structure

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Basic Information

Name:p-Cumic alcohol
Synonyms:p-Cumic alcohol;185532-73-4;4-(1-Methylethyl)benzenemethanol;4-06-00-03348 (Beilstein Handbook Reference);4-ISOPROPYLBENZENEMETHANOL;4-Isopropylbenzyl alcohol;536-60-7;AI3-20440;BRN 0636665;Benzenemethanol, 4-(1-methylethyl)-;Benzyl alcohol, p-isopropyl-;CUMIN ALCOHOL;Cumic alcohol;Cuminic alcohol;Cuminol;Cuminyl alcohol;Cumyl alcohol;EINECS 208-640-4;FEMA No. 2933;NSC 15672;p-Cymen-7-ol;p-Isopropylbenzyl alcohol;p-cumenylmethanol;(4-propan-2-ylphenyl)methanol;(4-isopropylphenyl)methanol;4-(1-methylethyl)-benzenemethanol
Molecular Weight:150.21756
Formula:C10H14O
CAS:185532-73-4;536-60-7
Isomeric SMILES:CC(C)C1=CC=C(C=C1)CO
Canonical SMILES:CC(C)C1=CC=C(C=C1)CO
InChI:InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3
Experimental Water Solubility:
Predicted Water Solubility:2310 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.53 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06576
PubChem SID:154126
PubChem CID:325
ChemIDplus:000536607
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-1002|
UM-BBD ID:|c0376|
BMRB ID:|4_isopropylbenzyl_alcohol|

NMR related

MMCD Experimental_NMR: expnmr_00619 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1221225,6,7,81123.3N_AN_A24.0
2C1231225,9,10,112123.3N_AN_A24.0
3C316818,20,233127.0N_AN_A127.2
4C317819,20,343127.0N_AN_A127.2
5C318916,21,455126.5N_AN_A126.3
6C319917,21,565126.5N_AN_A126.3
7C2241320,15,12,137768.0N_AN_A64.4
8C4201016,17,2499138.5N_AN_A138.4
9C4211118,19,251010147.5N_AN_A148.2
10C3251422,23,21,148836.3N_AN_A33.9
11O15724,11111N_AN_AN_AN_A
12H6422N_AN_A1.19N_AN_AN_A
13H7422N_AN_A1.19N_AN_AN_A
14H8422N_AN_A1.19N_AN_AN_A
15H9423N_AN_A1.19N_AN_AN_A
16H10423N_AN_A1.19N_AN_AN_A
17H11423N_AN_A1.19N_AN_AN_A
18H12524N_AN_A4.79N_AN_AN_A
19H13524N_AN_A4.79N_AN_AN_A
20H14625N_AN_A2.86N_AN_AN_A
21H2216N_AN_A7.11N_AN_AN_A
22H3217N_AN_A7.11N_AN_AN_A
23H4318N_AN_A7.24N_AN_AN_A
24H5319N_AN_A7.24N_AN_AN_A
25H1115N_AN_A5.39N_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:ccr; map; nfa; sco; ko; msm; rha; asp62977; asp76114; bhal86665; bpse28450; caulo; ceff196164; hsp64091; lpla220668; mlot381; neur228410; nfar247156; oihe182710; save227882; scoe1902; fal; ret
Location:Fridge C UW Box 4 I7
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: