1,4-cineol
precursor
Showing entry for 1,4-cineol
Identification
- PhytoHub ID
- PHUB001797
- Name
- 1,4-cineol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
- InChI Key
- RFFOTVCVTJUTAD-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3
- SMILES
CC(C)C12CCC(C)(CC1)O2
- Structure
Structure for 1,4-cineol
Calculated Properties
- Solubility (ALOGPS)
- 5.76e-02 g/l
- LogS (ALOGPS)
- -3.43
- LogP (ALOGPS)
- 2.31
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 9.23
- Refractivity
- 45.7069
- Polarizability
- 18.885979647262147
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.20967657347654
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Monoterpenoids
- Direct Parent Name
- Bicyclic monoterpenoids
- Alternative Parent Names
- ["Dialkyl ethers", "Hydrocarbon derivatives", "Menthane monoterpenoids", "Oxacyclic compounds", "Tetrahydrofurans"]
- External Descriptor Annotations
- ["Cyclic monoterpenes", "monoterpenoid"]
- Substituent Names
- ["Aliphatic heteropolycyclic compound", "Bicyclic monoterpenoid", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "P-menthane monoterpenoid", "Tetrahydrofuran"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,2.9);(26.0,1.07);(27.0,22.47);(28.0,1.75);(29.0,10.69);(39.0,18.96);(40.0,3.03);(41.0,43.95);(42.0,4.12);(43.0,99.99);(44.0,2.61);(45.0,1.17);(51.0,2.06);(52.0,1.24);(53.0,10.64);(54.0,3.67);(55.0,40.64);(56.0,3.21);(57.0,2.23);(58.0,11.39);(59.0,1.16);(65.0,2.13);(66.0,1.04);(67.0,11.49);(68.0,9.8);(69.0,35.23);(70.0,3.53);(71.0,59.77);(72.0,3.13);(77.0,2.18);(79.0,2.85);(81.0,17.3);(82.0,2.87);(83.0,15.87);(84.0,5.86);(85.0,1.22);(86.0,8.63);(91.0,1.29);(93.0,6.98);(95.0,3.12);(96.0,8.8);(97.0,5.45);(98.0,1.06);(107.0,3.5);(108.0,1.95);(109.0,1.27);(110.0,3.98);(111.0,73.55);(112.0,6.38);(121.0,5.47);(125.0,28.67);(126.0,5.61);(139.0,9.29);(154.0,26.08);(155.0,2.52) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (28.0,42.62);(29.0,4.01);(41.0,9.1);(43.0,99.99);(55.0,49.4);(58.0,15.29);(69.0,41.84);(71.0,85.29);(81.0,16.75);(83.0,22.02);(93.0,43.83);(96.0,13.04);(107.0,11.04);(111.0,91.97);(121.0,52.6);(125.0,39.02);(136.0,32.51);(139.0,12.72);(154.0,34.18);(155.0,3.53) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,2.9);(26.0,1.07);(27.0,22.47);(28.0,1.75);(29.0,10.69);(39.0,18.96);(40.0,3.03);(41.0,43.95);(42.0,4.12);(43.0,99.99);(44.0,2.61);(45.0,1.17);(51.0,2.06);(52.0,1.24);(53.0,10.64);(54.0,3.67);(55.0,40.64);(56.0,3.21);(57.0,2.23);(58.0,11.39);(59.0,1.16);(65.0,2.13);(66.0,1.04);(67.0,11.49);(68.0,9.8);(69.0,35.23);(70.0,3.53);(71.0,59.77);(72.0,3.13);(77.0,2.18);(79.0,2.85);(81.0,17.3);(82.0,2.87);(83.0,15.87);(84.0,5.86);(85.0,1.22);(86.0,8.63);(91.0,1.29);(93.0,6.98);(95.0,3.12);(96.0,8.8);(97.0,5.45);(98.0,1.06);(107.0,3.5);(108.0,1.95);(109.0,1.27);(110.0,3.98);(111.0,73.55);(112.0,6.38);(121.0,5.47);(125.0,28.67);(126.0,5.61);(139.0,9.29);(154.0,26.08);(155.0,2.52) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (28.0,42.62);(29.0,4.01);(41.0,9.1);(43.0,99.99);(55.0,49.4);(58.0,15.29);(69.0,41.84);(71.0,85.29);(81.0,16.75);(83.0,22.02);(93.0,43.83);(96.0,13.04);(107.0,11.04);(111.0,91.97);(121.0,52.6);(125.0,39.02);(136.0,32.51);(139.0,12.72);(154.0,34.18);(155.0,3.53) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (26.01510062,0.5343362402);(27.02292522,6.259485277);(28.03074982,1.414117762);(29.03857442,1.455673798);(41.03857442,1.273033118);(42.04639902,1.52733035);(43.05422362,12.53361711);(44.06204822,1.051341426);(45.06987282,1.338332059);(55.05422362,1.014633167);(82.04131312,0.5185317922);(83.04913772,1.352603741);(83.08552202,0.6127379885);(95.04913772,2.510654672);(97.06478692,1.283884545);(110.0726115,1.988664649);(111.0804361,38.17338727);(112.0838555,3.068474885);(112.0882607,1.293841496);(113.0960853,1.18019202);(124.0882607,1.811750966);(125.0960853,1.573371531);(126.1039099,1.532387705);(127.1117345,1.855121873);(128.1195591,0.5521928064);(129.1273837,0.6920577094);(138.1039099,2.428274959);(139.1117345,5.51687576);(140.1151567,0.5702821561);(153.1273837,0.9648020711);(154.1352083,2.118009092) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,6.633678588);(28.03074982,1.816692697);(29.03857442,1.786615614);(42.04639902,1.40377967);(43.05422362,9.371652016);(83.04913772,1.792208507);(95.04913772,2.400609097);(110.0726115,1.785606447);(111.0804361,35.12528794);(112.0838555,2.823460834);(125.0960853,1.499353209);(126.1039099,1.628067041);(127.1117345,1.594212192);(138.1039099,2.409097081);(139.1117345,6.574793856);(152.1195591,1.931560908) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.1004400068);(29.03912516,0.099694071);(41.03912516,0.0000312563);(43.05477522,0.1519715977);(45.07042529,0.1181291274);(51.0234751,0.002302648);(53.03912516,0.0078115352);(55.05477522,0.0186261082);(57.07042529,0.0019119775);(59.08607535,0.0003457183);(67.05477522,0.0006441018);(69.07042529,0.0014438127);(73.06533991,0.0000965261);(81.03403978,0.0003179836);(81.07042529,0.0051105789);(83.04968984,0.0012742235);(83.08607535,0.0158221749);(85.06533991,0.0017883842);(85.10172542,0.0005553479);(95.04968984,0.0015074021);(97.06533991,0.0012210952);(99.08098997,0.0002535583);(109.0653399,0.0002620053);(111.08099,0.6067958363);(113.09664,1.431562686);(123.08099,0.0007487155);(125.09664,0.1134811091);(127.1122901,0.1864401134);(129.1279402,0.116919609);(139.1122901,0.3732563103);(155.1435902,96.63923438) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0400450547);(29.03912516,0.0075918041);(41.03912516,0.0016529604);(43.05477522,1.342270504);(45.07042529,1.103346667);(51.0234751,0.0135903681);(53.03912516,0.0497822714);(55.05477522,0.0192419973);(57.07042529,0.0598306476);(59.08607535,0.0019482671);(69.07042529,0.0014836236);(73.06533991,0.0202691948);(81.03403978,0.0208856415);(81.07042529,0.0421685418);(83.04968984,0.0154564892);(83.08607535,0.0259174843);(85.06533991,0.001663596);(85.10172542,0.0511358527);(95.04968984,0.0306787773);(97.06533991,0.0203636418);(99.08098997,0.0214700594);(101.09664,0.0555263105);(109.0653399,0.0160234895);(111.08099,2.408884196);(113.09664,3.737548186);(123.08099,0.0195998374);(125.09664,0.5007641888);(127.1122901,0.2997501781);(129.1279402,0.4606697697);(139.1122901,1.81351312);(155.1435902,87.79692728) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.5600218762);(29.03912516,0.4404764794);(41.03912516,0.396262925);(43.05477522,3.089769802);(45.07042529,1.858097455);(51.0234751,1.287667582);(53.03912516,1.11428209);(55.05477522,5.353943718);(57.07042529,2.223856091);(59.08607535,0.1716159999);(67.05477522,0.2190578474);(69.07042529,0.6760715864);(73.06533991,0.0210924722);(81.03403978,0.2242104858);(81.07042529,0.2621373181);(83.04968984,0.4024732387);(83.08607535,1.670639192);(85.06533991,0.6307109935);(85.10172542,0.2245395799);(95.04968984,1.852089377);(97.06533991,1.293163272);(99.08098997,0.1858415619);(109.0653399,1.056595144);(111.08099,6.287594636);(113.09664,6.032612153);(123.08099,3.367725592);(125.09664,1.800253077);(127.1122901,3.895206946);(129.1279402,2.702955665);(139.1122901,23.68454943);(155.1435902,27.01448641) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0028216506);(17.00273965,0.0000163793);(25.00782503,0.0026586444);(27.0234751,0.0198635779);(41.03912516,0.0038217862);(43.05477522,0.0248413319);(53.03912516,0.0006568158);(55.05477522,0.000304302);(57.03403978,0.000036264);(59.04968984,0.0000213372);(69.03403978,0.0002343949);(71.04968984,0.0000261707);(73.06533991,0.0000258528);(81.03403978,0.0004567342);(81.07042529,0.0001439279);(83.04968984,0.0007221602);(85.06533991,0.0000387877);(93.03403978,0.0002057129);(95.04968984,0.0021646395);(97.06533991,0.0001759245);(105.0704253,0.0000132545);(107.0860754,0.0000442298);(109.0653399,0.1829811389);(109.1017254,0.000175398);(111.08099,0.4770173043);(121.0653399,0.0003229619);(123.08099,0.0225901582);(125.09664,0.0671058467);(127.1122901,0.0338938852);(137.09664,0.6795321489);(153.1279402,98.47708728) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.0101671361);(17.00273965,0.0045798684);(25.00782503,0.0533110476);(27.0234751,0.0982880175);(41.03912516,0.0086891747);(43.05477522,0.0563940132);(53.03912516,0.0008565337);(55.05477522,0.0066143562);(57.03403978,0.001561558);(69.03403978,0.0004991195);(71.04968984,0.0008240543);(73.06533991,0.0006651678);(79.01838972,0.0006566198);(81.03403978,0.0026084157);(83.04968984,0.0073733631);(85.06533991,0.002665376);(93.03403978,0.000868404);(95.04968984,0.0278754019);(97.06533991,0.0094247767);(105.0704253,0.0004010422);(107.0496898,0.0012920557);(107.0860754,0.0011698555);(109.0653399,0.954565697);(109.1017254,0.0048106987);(111.08099,2.466965387);(121.0653399,0.0026318919);(123.08099,0.1772765376);(125.09664,0.227592016);(127.1122901,0.2017716512);(137.09664,3.567012809);(153.1279402,92.10058795) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.2005149924);(25.00782503,0.4645292962);(27.0234751,0.7439240742);(41.03912516,0.2019846691);(43.05477522,0.6012569);(55.05477522,0.3480728464);(57.03403978,0.5505476701);(59.04968984,0.3012391855);(67.01838972,0.6209405263);(69.03403978,0.4369651687);(71.04968984,0.433849581);(73.06533991,1.142725499);(79.01838972,0.7040061664);(81.03403978,1.881088636);(83.04968984,2.506465107);(85.06533991,0.4747587097);(93.03403978,0.4757150512);(95.04968984,5.868714469);(97.06533991,2.705063396);(105.0704253,0.3462195038);(107.0496898,3.364181517);(107.0860754,0.7470807703);(109.0653399,8.081782849);(109.1017254,0.3319860822);(111.08099,7.982671505);(121.0653399,3.076010632);(123.08099,9.636141093);(125.09664,7.837680391);(127.1122901,2.007656076);(137.09664,17.81607615);(153.1279402,18.11015149) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (125.09719,21.27);(125.09719,21.27);(125.09719,21.27);(127.11284,11.81);(127.11284,11.81);(127.11284,11.81);(127.11284,11.81);(151.11284,22.08);(151.11284,22.08);(151.11284,22.08);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05423,10.34);(97.06479,15.16);(97.06479,15.16);(97.06479,15.16);(97.06479,15.16);(113.09609,9.05);(113.09609,9.05);(113.09609,9.05);(113.09609,9.05);(113.09609,9.05);(127.11174,14.3);(127.11174,14.3);(127.11174,14.3);(127.11174,14.3);(127.11174,14.3);(127.11174,14.3);(155.14304,100.0);(155.14304,100.0);(155.14304,100.0);(155.14304,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.05423,24.13);(83.04914,12.37);(83.04914,12.37);(85.06479,18.44);(85.06479,18.44);(97.06479,29.51);(97.06479,29.51);(97.06479,29.51);(97.06479,29.51);(111.08044,85.99);(111.08044,85.99);(111.08044,85.99);(111.08044,85.99);(113.09609,34.38);(113.09609,34.38);(113.09609,34.38);(113.09609,34.38);(113.09609,34.38);(127.11174,28.38);(127.11174,28.38);(127.11174,28.38);(127.11174,28.38);(127.11174,28.38);(127.11174,28.38);(129.12739,23.85);(129.12739,23.85);(129.12739,23.85);(129.12739,23.85);(129.12739,23.85);(129.12739,23.85);(139.11174,44.04);(139.11174,44.04);(139.11174,44.04);(139.11174,44.04);(139.11174,44.04);(139.11174,44.04);(139.11174,44.04);(139.11174,44.04);(139.11174,44.04);(139.11174,44.04);(139.11174,44.04);(139.11174,44.04);(139.11174,44.04);(155.14304,100.0);(155.14304,100.0);(155.14304,100.0);(155.14304,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (29.03858,32.77);(41.03858,92.97);(43.05423,57.64);(55.05423,26.18);(55.05423,26.18);(67.05423,16.92);(69.06988,46.88);(81.03349,22.39);(83.04914,44.75);(83.04914,44.75);(85.06479,36.17);(85.06479,36.17);(95.04914,24.34);(95.04914,24.34);(109.06479,25.25);(109.06479,25.25);(109.06479,25.25);(109.06479,25.25);(109.10118,17.19);(121.10118,35.64);(121.10118,35.64);(125.09609,35.29);(125.09609,35.29);(125.09609,35.29);(125.09609,35.29);(125.09609,35.29);(127.11174,48.74);(127.11174,48.74);(127.11174,48.74);(127.11174,48.74);(127.11174,48.74);(127.11174,48.74);(139.11174,62.77);(139.11174,62.77);(139.11174,62.77);(139.11174,62.77);(139.11174,62.77);(139.11174,62.77);(139.11174,62.77);(139.11174,62.77);(139.11174,62.77);(139.11174,62.77);(139.11174,62.77);(139.11174,62.77);(139.11174,62.77);(155.14304,100.0);(155.14304,100.0);(155.14304,100.0);(155.14304,100.0) |
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