Standard Compound Records

Database Entry: cq_01514

2D-Structure

3D-Structure

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Basic Information

Name:Perillyl alcohol;(-)-Perillyl alcohol
Synonyms:Perillyl alcohol;(-)-Perillyl alcohol;536-59-4;C02452;[(4S)-4-isopropenyl-1-cyclohexenyl]methanol;[(4S)-4-prop-1-en-2-yl-1-cyclohexenyl]methanol;[(4S)-4-(1-methylethenyl)-1-cyclohexenyl]methanol;p-Mentha-1,8-dien-7-ol;(-)-Perillylalcohol
Molecular Weight:152.23344
Formula:C10H16O
CAS:536-59-4;18457-55-1
Isomeric SMILES:CC(=C)[C@H]1CCC(=CC1)CO
Canonical SMILES:CC(=C)C1CCC(=CC1)CO
InChI:InChI=1/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.471 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 1.87 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.17 [GRIFFIN,S ET AL. (1999)]
Predicted LogP(octanol-water):2.50 [Predicted by ALOGPS]; 1.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02452
PubChem SID:5472
PubChem CID:369312
ChemIDplus:
CHEBI:15420
HMDB:|HMDB03634|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0665|
BMRB ID:|perillyl_alcohol|

NMR related

MMCD Experimental_NMR: expnmr_00582 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2251826,21,12,134424.8N_AN_A26.1
2C2261925,27,14,156628.4N_AN_A27.6
3C3272026,24,20,16101042.3N_AN_A41.2
4C2241727,19,10,115531.4N_AN_A30.5
5C3191224,21,433122.5N_AN_A122.3
6C4211425,19,2399137.0N_AN_A137.3
7C2231621,17,8,97766.7N_AN_A67.0
8O171023,11111N_AN_AN_AN_A
9C4201327,22,1888149.0N_AN_A149.8
10C1221520,5,6,72221.5N_AN_A20.8
11C2181120,2,311107.5N_AN_A108.7
12H12725N_AN_A1.91N_AN_AN_A
13H13725N_AN_A2.01N_AN_AN_A
14H14826N_AN_A1.525N_AN_AN_A
15H15826N_AN_A1.775N_AN_AN_A
16H16927N_AN_A2.33N_AN_AN_A
17H10624N_AN_A1.835N_AN_AN_A
18H11624N_AN_A2.085N_AN_AN_A
19H8523N_AN_A4.2N_AN_AN_A
20H9523N_AN_A4.2N_AN_AN_A
21H5422N_AN_A1.71N_AN_AN_A
22H6422N_AN_A1.71N_AN_AN_A
23H7422N_AN_A1.71N_AN_AN_A
24H4319N_AN_A5.58N_AN_AN_A
25H1117N_AN_A5.56N_AN_AN_A
26H2218N_AN_A4.625N_AN_AN_A
27H3218N_AN_A4.875N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB03634||

C12N14 Mass data:152.120115136
C13N14 Mass data:162.153663514
C12N15 Mass data:152.120115136
C13N15 Mass data:162.153663514

Miscellanea

Order_Status:DONE
Organism:hsa; map; rno; ko
Location:Fridge C UW Box 3 A2
Isomer:
Salt:
Data Source:kegg;hmdb;um-bbd
Similar Structure:
Comments: