Chavicol
precursor
Showing entry for Chavicol
Identification
- PhytoHub ID
- PHUB001890
- Name
- Chavicol
- Systematic Name
- Not Available
- Synonyms
- 4-(2-Propenyl)phenol
- 4-Allylphenol
- p-Hydroxyallylbenzene
- CAS Number
- 501-92-8
- Average Mass
- 134.178
- Monoisotopic Mass
- 134.073164942
- Chemical Formula
- C9H10O
- IUPAC Name
- 4-(prop-2-en-1-yl)phenol
- InChI Key
- RGIBXDHONMXTLI-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2
- SMILES
OC1=CC=C(CC=C)C=C1
- Structure
Structure for Chavicol
Calculated Properties
- Solubility (ALOGPS)
- 2.46e+00 g/l
- LogS (ALOGPS)
- -1.74
- LogP (ALOGPS)
- 2.46
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 20.23
- Refractivity
- 42.3262
- Polarizability
- 14.948237451915567
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.958425173561263
- pKa (strongest acidic)
- 9.50147367907245
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- 1-hydroxy-2-unsubstituted benzenoids
- Direct Parent Name
- 1-hydroxy-2-unsubstituted benzenoids
- Alternative Parent Names
- ["Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
- External Descriptor Annotations
- ["Monolignols", "a phenol", "phenols", "phenylpropanoid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.758175458);(27.02292522,4.228141351);(41.03857442,2.204397374);(53.03857442,0.7927006459);(63.02292522,1.156621384);(65.03857442,1.522905624);(75.02292522,1.513801377);(77.03857442,2.424426826);(79.01783932,1.130383003);(79.05422362,2.340828362);(81.03348852,1.287171974);(89.03857442,0.7946062635);(91.05422362,1.161989971);(94.04131312,3.878810662);(95.04913772,1.335427721);(103.0542236,1.009677156);(104.0256639,1.422189031);(104.0620482,1.150609529);(105.0334885,4.091258237);(105.0698728,2.355344895);(106.0413131,3.192475416);(106.0776974,1.280492795);(107.0491377,5.302400324);(108.0569623,2.045287356);(109.0647869,1.41345213);(116.0620482,0.8948253502);(118.0413131,1.461582502);(119.0491377,5.44508768);(133.0647869,1.045298832);(134.0726115,13.33314827);(135.0760128,1.368252722) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.1477553);(27.02292522,3.281140169);(41.03857442,1.127311157);(51.02292522,0.7535833107);(63.02292522,1.186976471);(71.03115062,0.8113561213);(73.01041552,0.7744791975);(73.04679982,8.745227279);(75.02606472,1.176502995);(77.03857442,1.599584801);(79.05422362,1.045659685);(89.03857442,0.8091685975);(93.06987282,0.865750078);(103.0542236,1.561759134);(104.0620482,0.8472359234);(105.0698728,3.628638438);(133.0647869,2.856600902);(134.0726115,2.988833765);(135.0804361,1.376450561);(151.0573631,2.007910508);(163.0573631,1.46496604);(165.0730123,3.434731844);(178.0808369,1.158683501);(179.0886615,2.157464712);(180.0964861,0.8900010375);(181.1043107,0.8422950917);(190.0808369,1.642719483);(191.0886615,9.320368029);(192.0909688,1.644044026);(205.1043107,2.216707271);(206.1121353,2.298371543) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.758175458);(27.02292522,4.228141351);(41.03857442,2.204397374);(53.03857442,0.7927006459);(63.02292522,1.156621384);(65.03857442,1.522905624);(75.02292522,1.513801377);(77.03857442,2.424426826);(79.01783932,1.130383003);(79.05422362,2.340828362);(81.03348852,1.287171974);(89.03857442,0.7946062635);(91.05422362,1.161989971);(94.04131312,3.878810662);(95.04913772,1.335427721);(103.0542236,1.009677156);(104.0256639,1.422189031);(104.0620482,1.150609529);(105.0334885,4.091258237);(105.0698728,2.355344895);(106.0413131,3.192475416);(106.0776974,1.280492795);(107.0491377,5.302400324);(108.0569623,2.045287356);(109.0647869,1.41345213);(116.0620482,0.8948253502);(118.0413131,1.461582502);(119.0491377,5.44508768);(133.0647869,1.045298832);(134.0726115,13.33314827);(135.0760128,1.368252722) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.1205249948);(27.0234751,0.2294125477);(29.03912516,0.0623613918);(41.03912516,2.277842619);(51.0234751,0.0524339016);(53.03912516,0.0954265874);(55.01838972,0.089223559);(55.05477522,0.1311300526);(57.03403978,0.0979184412);(65.03912516,0.1542785846);(67.05477522,0.0888658137);(69.03403978,0.0683742673);(71.04968984,0.0229617856);(75.0234751,0.016598342);(77.03912516,0.0437425994);(79.01838972,0.0474606365);(79.05477522,0.0611325617);(81.03403978,0.0946115937);(81.07042529,0.1046160173);(83.04968984,0.1300373776);(91.05477522,0.1203229362);(93.07042529,0.1259299869);(95.04968984,0.9038519049);(103.0547752,0.2656375644);(105.0340398,0.054643918);(105.0704253,0.5072013262);(107.0496898,1.33989057);(109.0653399,1.488771416);(117.0704253,1.943130451);(119.0496898,6.842111977);(135.08099,82.41955427) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,1.423006609);(29.03912516,0.1519814306);(41.03912516,9.668017344);(51.0234751,0.4463167917);(53.03912516,0.346712017);(55.01838972,0.1290916077);(55.05477522,0.4709718676);(57.03403978,0.1106800452);(65.03912516,0.8460497627);(67.05477522,0.3244055915);(69.03403978,0.1577573409);(71.04968984,0.0823434342);(75.0234751,0.9816512035);(77.03912516,0.9054874359);(79.01838972,0.3016809498);(79.05477522,0.8928025907);(81.03403978,0.3103320179);(81.07042529,0.5771339257);(83.04968984,0.442135768);(89.03912516,0.125727898);(91.05477522,2.056832551);(93.07042529,2.055299198);(95.04968984,1.939225857);(101.0391252,0.0749518059);(103.0547752,0.7562083163);(105.0704253,2.126984996);(107.0496898,2.873626283);(109.0653399,1.731543173);(117.0704253,2.901541094);(119.0496898,13.48005313);(135.08099,51.30944797) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.773256484);(41.03912516,19.46976208);(51.0234751,6.960624165);(53.03912516,1.547285581);(55.01838972,0.8281822324);(55.05477522,0.8831205505);(57.03403978,0.2145206953);(65.03912516,9.075441523);(67.05477522,1.202559752);(69.03403978,0.3790946251);(75.0234751,0.9478352195);(77.03912516,7.08130794);(79.01838972,2.530619468);(79.05477522,1.949461887);(81.03403978,0.8691452991);(81.07042529,0.4159385088);(83.04968984,0.5530010463);(89.03912516,3.955814045);(91.01838972,0.2727616236);(91.05477522,2.386064222);(93.03403978,0.4609385054);(93.07042529,0.8334231981);(95.04968984,2.044419129);(101.0391252,1.263098422);(103.0547752,2.76985547);(105.0704253,2.52466733);(107.0496898,3.136969895);(109.0653399,1.498133025);(117.0704253,7.787824138);(119.0496898,12.62938539);(135.08099,1.755488547) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.266443922);(17.00273965,0.1505254086);(25.00782503,0.0078659129);(27.0234751,0.0162950649);(39.0234751,0.0257473208);(41.00273965,0.0732030633);(43.01838972,0.0130026138);(51.0234751,0.0338367064);(53.03912516,0.0218726203);(55.05477522,0.0108101041);(63.0234751,0.0070579057);(65.03912516,0.0280602732);(67.01838972,0.0491749682);(69.03403978,0.020970176);(75.0234751,0.0116821995);(77.03912516,0.0146751966);(79.01838972,0.0337444054);(79.05477522,0.0219399097);(81.03403978,0.0218726203);(83.04968984,0.0108101041);(89.03912516,0.0166013506);(91.05477522,0.0415591258);(93.03403978,0.1701615147);(101.0391252,0.0862192805);(103.0183897,0.006808409);(103.0547752,0.177981195);(105.0340398,0.0636679078);(107.0496898,0.4480671262);(115.0547752,0.7771314317);(117.0340398,0.8977604328);(133.0653399,96.47445173) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,1.080753224);(17.00273965,0.1329663968);(25.00782503,0.0966155892);(27.0234751,0.1166889102);(39.0234751,0.1396858653);(41.00273965,0.0862311439);(49.00782503,0.0322415428);(51.0234751,0.0754305486);(53.03912516,0.1647591691);(55.01838972,0.0430232805);(55.05477522,0.0498689132);(63.0234751,0.045385367);(65.03912516,0.1639085408);(67.01838972,0.0809441991);(75.0234751,0.168228826);(77.03912516,0.1367776874);(79.01838972,0.0717406869);(79.05477522,0.1693793894);(81.03403978,0.1647591691);(83.04968984,0.0498689132);(89.03912516,0.3442529733);(91.05477522,0.6499250496);(93.03403978,0.5296673291);(101.0391252,1.006844531);(103.0183897,0.079927728);(103.0547752,0.6877723521);(105.0340398,0.6904257905);(107.0496898,2.010163147);(115.0547752,1.818018021);(117.0340398,2.198973002);(133.0653399,86.91477271) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,1.881809254);(17.00273965,0.4194571361);(25.00782503,1.087469995);(27.0234751,0.3809477331);(39.0234751,3.131848893);(41.00273965,2.691849275);(49.00782503,1.607799534);(51.0234751,0.6816946934);(53.03912516,0.5000200673);(55.05477522,0.4740128458);(63.0234751,2.019832409);(65.03912516,2.200427406);(67.01838972,1.233523568);(75.0234751,2.054778028);(77.00273965,0.9022568469);(77.03912516,1.359111281);(79.05477522,1.134280641);(81.03403978,0.5000200673);(83.04968984,0.4740128458);(87.0234751,0.8133404284);(89.03912516,2.285179272);(91.05477522,3.71685178);(93.03403978,8.836010434);(101.0391252,5.221186142);(103.0183897,0.7243177753);(103.0547752,5.788625765);(105.0340398,3.617746377);(107.0496898,5.351941927);(115.0547752,5.918431447);(117.0340398,12.49765655);(133.0653399,20.49355959) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03858,11.12);(79.05423,25.52);(79.05423,25.52);(95.04914,15.75);(95.04914,15.75);(95.04914,15.75);(95.04914,15.75);(105.03349,10.81);(105.03349,10.81);(105.03349,10.81);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(135.08044,47.06);(135.08044,47.06);(135.08044,47.06);(135.08044,47.06) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,21.73);(65.03858,16.76);(65.03858,16.76);(77.03858,25.11);(77.03858,25.11);(79.05423,50.98);(79.05423,50.98);(81.06988,13.82);(81.06988,13.82);(91.05423,34.58);(91.05423,34.58);(91.05423,34.58);(91.05423,34.58);(95.04914,34.29);(95.04914,34.29);(95.04914,34.29);(95.04914,34.29);(105.03349,9.63);(105.03349,9.63);(105.03349,9.63);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(117.06988,13.03);(117.06988,13.03);(117.06988,13.03);(117.06988,13.03);(135.08044,23.76);(135.08044,23.76);(135.08044,23.76);(135.08044,23.76) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.02293,25.93);(65.03858,35.56);(65.03858,35.56);(67.05423,14.2);(75.02293,28.58);(75.02293,28.58);(77.03858,100.0);(77.03858,100.0);(79.05423,53.4);(79.05423,53.4);(89.03858,25.28);(89.03858,25.28);(89.03858,25.28);(91.05423,93.03);(91.05423,93.03);(91.05423,93.03);(91.05423,93.03);(105.06988,15.95);(107.04914,16.28);(107.04914,16.28);(107.04914,16.28);(107.04914,16.28) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (63.02402,4.23);(75.02402,9.07);(75.02402,9.07);(77.03967,4.73);(77.03967,4.73);(79.05532,6.97);(79.05532,6.97);(105.07097,15.73);(107.05024,11.89);(107.05024,11.89);(107.05024,11.89);(107.05024,11.89);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,49.68);(49.00837,37.47);(63.02402,100.0);(65.03967,50.02);(65.03967,50.02);(73.00837,26.94);(75.02402,85.99);(75.02402,85.99);(77.03967,24.67);(77.03967,24.67);(79.05532,52.2);(79.05532,52.2);(89.03967,32.19);(89.03967,32.19);(89.03967,32.19);(105.07097,21.67);(107.05024,22.63);(107.05024,22.63);(107.05024,22.63);(107.05024,22.63) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available