Geranyl acetate
precursor
Showing entry for Geranyl acetate
Identification
- PhytoHub ID
- PHUB000047
- Name
- Geranyl acetate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 196.29
- Monoisotopic Mass
- 196.146329884
- Chemical Formula
- C12H20O2
- IUPAC Name
- (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate
- InChI Key
- HIGQPQRQIQDZMP-DHZHZOJOSA-N
- InChI Identifier
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
- SMILES
CC(C)=CCC\C(C)=C\COC(C)=O
- Structure
Structure for Geranyl acetate
Calculated Properties
- Solubility (ALOGPS)
- 1.90e-01 g/l
- LogS (ALOGPS)
- -3.01
- LogP (ALOGPS)
- 4.11
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 6
- Polar Surface Area
- 26.3
- Refractivity
- 60.333600000000004
- Polarizability
- 23.609741514763815
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -7.004434726067085
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Fatty Acyls
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Fatty alcohol esters
- Direct Parent Name
- Fatty alcohol esters
- Alternative Parent Names
- ["Acyclic monoterpenoids", "Carbonyl compounds", "Carboxylic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["Linear monoterpenes", "Wax monoesters", "acetate ester", "monoterpenoid"]
- Substituent Names
- ["Acyclic monoterpenoid", "Aliphatic acyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Fatty alcohol ester", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monoterpenoid", "Organic oxide", "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 | (25.00727602,1.6734399);(27.02292522,1.414138173);(39.02292522,2.424459628);(41.00219012,2.04850179);(41.03857442,7.375665293);(42.01001472,1.483744451);(43.01783932,16.88834927);(43.05422362,4.059570121);(53.03857442,4.718448776);(55.05422362,3.891118707);(59.01275342,2.331184939);(60.02057802,1.743777612);(61.02840262,1.348368813);(65.03857442,1.913801972);(67.05422362,10.18983984);(69.06987282,4.139361523);(81.06987282,1.485356814);(95.08552202,1.305480984);(109.1011712,2.377043146);(111.1168204,2.572781826);(113.059701,1.269541837);(121.1011712,5.018303118);(123.1168204,1.94865955);(127.0753502,1.507803226);(135.1168204,1.994787337);(136.124645,1.909241701);(137.1324696,4.598162175);(153.1273837,1.535382359);(154.1352083,1.277020649);(180.1144732,1.218219003);(181.1222978,2.338445472) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.529877641);(27.02292522,1.134462053);(41.00219012,1.389348894);(41.03857442,1.798918325);(42.01001472,0.9835230071);(43.01783932,11.34665755);(43.05422362,1.059998061);(53.03857442,3.653231008);(55.05422362,2.904289872);(59.01275342,1.603407951);(60.02057802,1.155890019);(61.02840262,0.9295295355);(65.03857442,1.350661889);(67.05422362,7.140419956);(69.06987282,3.683679979);(81.06987282,1.078376924);(93.06987282,0.8268568232);(95.08552202,0.9369687801);(109.1011712,1.851858477);(111.1168204,1.705408311);(113.059701,0.9388923708);(121.1011712,3.511115256);(123.1168204,2.172725567);(127.0753502,1.044601141);(135.1168204,1.322275706);(136.124645,1.375729411);(137.1324696,3.540169624);(153.1273837,1.017751995);(154.1352083,0.8464929312);(180.1144732,0.8075153482);(181.1222978,1.550074827) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,3.861974272);(43.05477522,0.4470610576);(57.07042529,0.5461129324);(61.0289544,3.564074367);(67.05477522,1.041241733);(69.07042529,1.942152641);(81.07042529,0.6589920076);(83.08607535,0.8684879112);(85.0289544,0.4265559332);(85.10172542,0.3817916231);(87.04460446,1.003008482);(95.08607535,0.6156106257);(107.0860754,1.468243405);(109.1017254,5.574889838);(111.0446045,0.4677678017);(111.1173755,4.504904919);(113.0602545,0.7284000772);(113.1330255,0.865090333);(121.1017254,0.5699711282);(123.1173755,1.36232846);(127.0759046,1.064864252);(135.1173755,2.463375657);(137.1330255,17.62061179);(141.0915547,1.019222291);(153.0915547,3.45745401);(155.1072047,3.040559921);(155.1435902,3.930134223);(157.1228548,0.7706823814);(179.1435902,1.559258654);(181.1228548,0.6457012437);(197.1541549,33.52947603) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.370685579);(43.01838972,2.06240685);(51.0234751,3.164513215);(53.03912516,2.187303841);(55.05477522,1.215605892);(57.07042529,1.64276617);(61.0289544,2.737270867);(67.05477522,2.870378737);(69.07042529,5.9290325);(79.05477522,3.268504364);(81.07042529,4.719569972);(83.08607535,2.849935477);(85.0289544,1.029731253);(87.04460446,0.7063226278);(93.07042529,1.108843796);(95.08607535,2.020613046);(107.0860754,2.387412157);(109.1017254,5.528383676);(111.0446045,1.138196349);(111.1173755,1.562265808);(113.1330255,0.9964210934);(121.1017254,1.686952494);(125.0602545,1.117709229);(127.0759046,1.951972144);(135.1173755,2.01322625);(137.1330255,30.9155368);(141.0915547,1.696985008);(153.0915547,1.122100764);(155.1435902,3.462896575);(179.1435902,0.7030682063);(197.1541549,4.833389264) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,5.780450417);(43.01838972,7.938407746);(43.05477522,0.9001763198);(51.0234751,6.322147244);(53.03912516,10.70553626);(55.05477522,5.228572116);(57.07042529,2.879073383);(61.0289544,3.114935451);(67.05477522,13.63741087);(69.03403978,0.8400148668);(69.07042529,8.015148432);(71.04968984,1.32509324);(71.08607535,0.7205937678);(79.05477522,1.96359121);(81.07042529,4.771544511);(83.04968984,0.713771593);(83.08607535,2.176027558);(85.06533991,1.202881886);(93.03403978,0.80893325);(93.07042529,1.942135994);(95.08607535,1.141236023);(99.08098997,0.5965713602);(107.0860754,3.209103844);(109.1017254,2.87831643);(111.0446045,1.507901619);(111.1173755,1.220234595);(113.0602545,0.7204444761);(121.1017254,2.791385325);(123.1173755,1.899053655);(137.1330255,2.127170626);(181.1228548,0.9221359322) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.1369617198);(29.00273965,0.1390379947);(41.00273965,16.57845551);(43.01838972,0.1576242039);(45.03403978,0.212313719);(55.05477522,0.0809546618);(59.01330434,14.3170331);(61.0289544,0.2495944717);(69.07042529,0.0689263198);(73.0289544,0.8015775972);(75.04460446,0.071884524);(85.0289544,0.1389169682);(87.04460446,0.0769223971);(107.0860754,0.2587941784);(109.1017254,0.3906910226);(111.1173755,0.2172138938);(113.0602545,0.0777094005);(119.0860754,0.0911692499);(121.1017254,0.1235463635);(123.1173755,0.2567879838);(133.1017254,0.6074216332);(135.1173755,9.571873563);(137.09664,0.0934792461);(151.0759046,0.1506092429);(151.1122901,0.1029785473);(153.0915547,0.1986224576);(153.1279402,8.069983341);(155.1072047,0.2622723676);(177.1279402,0.4687039467);(179.1072047,0.173260265);(195.1385048,45.85468011) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.6500978874);(17.00273965,0.2101380669);(41.00273965,12.32524561);(43.01838972,0.2338940957);(45.03403978,0.2526683066);(55.05477522,0.2021479137);(59.01330434,55.08583813);(61.0289544,0.693548677);(69.07042529,0.1545885147);(73.0289544,0.5084976307);(75.04460446,0.1829704378);(83.01330434,0.3983539581);(85.0289544,0.5443967006);(87.04460446,0.2851507858);(107.0860754,0.2482703492);(109.1017254,0.640577766);(111.1173755,0.5540524944);(119.0860754,0.3067054376);(121.1017254,0.7297097099);(123.1173755,1.425335378);(127.0759046,0.0879496221);(133.1017254,0.800110677);(135.1173755,6.342487947);(151.0759046,0.1827179391);(151.1122901,0.1794660274);(153.0915547,0.3313763288);(153.1279402,4.313747784);(155.1072047,0.3461372161);(177.1279402,0.3139110123);(179.1072047,0.5729257397);(195.1385048,10.89698185) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.4027980248);(41.00273965,21.4396458);(43.01838972,2.034917057);(53.03912516,0.3489713538);(55.05477522,1.900845674);(59.01330434,42.45355232);(61.0289544,0.5789162604);(65.03912516,0.3088959768);(67.05477522,1.304212524);(69.03403978,0.3583005769);(69.07042529,0.6543042688);(79.05477522,0.2881186058);(81.07042529,0.3211462418);(83.04968984,0.3093767307);(83.08607535,0.436185855);(93.07042529,0.4221987764);(95.08607535,0.6628767717);(105.0704253,0.9388076471);(107.0860754,1.059967554);(109.1017254,1.894170548);(111.1173755,1.381826174);(119.0860754,5.186208613);(121.1017254,2.198750914);(123.1173755,1.185122765);(133.1017254,1.183748215);(135.1173755,5.235282624);(137.09664,1.718445003);(151.1122901,0.5955846566);(153.1279402,1.779545052);(177.1279402,0.3733803716);(179.1072047,1.043897042) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (59.01385,100.0);(135.11792,30.51);(153.12849,29.05);(195.13905,20.54) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (59.01385,100.0);(121.10227,5.91) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,34.9);(43.01894,2.9);(59.01385,100.0);(79.05532,4.23);(79.05532,4.23);(81.07097,2.52);(137.09719,5.21);(137.09719,5.21);(153.12849,2.25) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01784,10.09);(53.03858,10.81);(55.05423,23.69);(55.05423,23.69);(67.05423,25.86);(67.05423,25.86);(69.06988,16.15);(69.06988,16.15);(79.05423,20.07);(79.05423,20.07);(81.06988,100.0);(81.06988,100.0);(83.08553,44.5);(109.10118,25.14);(111.11683,27.64);(135.11683,20.41);(137.13248,42.83);(197.15361,15.42) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,31.24);(43.01784,32.4);(53.03858,10.6);(55.05423,55.07);(55.05423,55.07);(65.03858,15.76);(65.03858,15.76);(67.05423,21.1);(67.05423,21.1);(69.06988,37.76);(69.06988,37.76);(79.05423,31.64);(79.05423,31.64);(81.06988,100.0);(81.06988,100.0);(83.08553,43.91);(93.06988,10.36);(93.06988,10.36);(93.06988,10.36);(95.08553,31.37);(95.08553,31.37);(95.08553,31.37);(97.10118,8.63);(97.10118,8.63);(97.10118,8.63);(105.06988,20.19);(107.08553,12.14);(109.10118,15.7);(111.11683,20.9);(137.13248,10.38) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,57.61);(43.01784,20.15);(43.05423,28.48);(53.03858,31.03);(55.05423,49.97);(55.05423,49.97);(65.03858,24.26);(65.03858,24.26);(67.05423,78.47);(67.05423,78.47);(69.06988,64.49);(69.06988,64.49);(79.05423,57.77);(79.05423,57.77);(81.06988,51.77);(81.06988,51.77);(83.08553,18.47);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(93.06988,23.62);(93.06988,23.62);(93.06988,23.62);(105.06988,24.82);(107.08553,20.27) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | Show |
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