Cinnamyl acetate
precursor
Showing entry for Cinnamyl acetate
Identification
- PhytoHub ID
- PHUB002730
- Name
- Cinnamyl acetate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 21040-45-9, 103-54-8
- Average Mass
- 176.215
- Monoisotopic Mass
- 176.083729626
- Chemical Formula
- C11H12O2
- IUPAC Name
- 3-phenylprop-2-en-1-yl acetate
- InChI Key
- WJSDHUCWMSHDCR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3
- SMILES
CC(=O)OCC=CC1=CC=CC=C1
- Structure
Structure for Cinnamyl acetate
Calculated Properties
- Solubility (ALOGPS)
- 1.40e-01 g/l
- LogS (ALOGPS)
- -3.10
- LogP (ALOGPS)
- 2.92
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 26.3
- Refractivity
- 52.34400000000001
- Polarizability
- 19.65889686569241
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -7.004438223439601
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.1247009113);(19.01838972,0.4081773048);(27.0234751,0.0885357452);(41.03912516,0.1064515308);(43.01838972,4.466482217);(45.03403978,0.2435839837);(47.04968984,0.2350313518);(51.0234751,0.0996489576);(57.03403978,0.0947435089);(61.0289544,4.129452996);(63.04460446,0.0863656561);(67.05477522,0.0898988765);(75.04460446,0.1117779047);(79.05477522,0.593512441);(85.0289544,0.9616975998);(87.04460446,2.028510936);(91.05477522,3.807505295);(93.07042529,1.497661852);(99.04460446,1.322872764);(103.0547752,0.7215361443);(113.0602545,0.083861735);(115.0547752,3.102824743);(117.0704253,23.90094742);(123.0446045,0.0841990405);(131.0496898,0.1430949721);(135.08099,4.983644828);(149.0602545,0.0947013308);(151.0759046,0.0920517609);(159.08099,1.842483648);(161.0602545,0.3532811933);(177.0915547,44.10076135) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.6077169649);(41.03912516,0.1577530584);(43.01838972,2.45450506);(45.03403978,0.1747391813);(51.0234751,0.2555792288);(53.03912516,0.1543353404);(55.01838972,0.357904088);(57.03403978,0.3107059983);(61.0289544,2.847798431);(65.03912516,0.2362042045);(67.05477522,0.2086007015);(75.04460446,0.162162257);(77.03912516,0.1322097231);(79.05477522,0.6443847702);(81.03403978,0.1373535978);(85.0289544,1.392026069);(87.04460446,0.517003812);(89.03912516,0.3042264399);(91.05477522,3.566193277);(93.07042529,0.5802440071);(99.04460446,2.267715149);(101.0391252,0.201519158);(103.0547752,0.9311777886);(113.0602545,0.133773032);(115.0547752,3.637585979);(117.0704253,63.09985259);(135.08099,5.530407431);(149.0602545,0.3656678992);(159.08099,0.8794385022);(161.0602545,0.3012029516);(177.0915547,7.450013305) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,2.395740051);(41.03912516,1.099934928);(43.01838972,14.44001726);(45.03403978,1.403576928);(47.04968984,0.4141694209);(51.0234751,2.684678289);(53.03912516,1.320756422);(55.01838972,0.8561441169);(57.03403978,2.68607524);(61.0289544,2.697391639);(65.03912516,2.561021774);(67.01838972,0.7961995001);(67.05477522,0.8007017918);(69.03403978,0.5818834992);(75.0234751,1.910978412);(77.03912516,1.492013003);(79.05477522,1.813397281);(81.03403978,0.983385362);(85.0289544,1.243626762);(87.04460446,0.879960116);(89.03912516,1.164987398);(91.05477522,16.78425086);(93.07042529,2.315992304);(99.04460446,1.116002152);(101.0391252,1.808658913);(103.0547752,6.966626442);(115.0547752,6.092782174);(117.0704253,18.17931512);(135.08099,0.6557198819);(149.0602545,0.6428384613);(161.0602545,1.21117449) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.1378647407);(17.00273965,0.0093254521);(25.00782503,0.0089625659);(29.00273965,0.2780256348);(31.01838972,0.0275321468);(41.00273965,16.72172205);(43.01838972,0.1661168875);(45.03403978,0.2138690435);(51.0234751,0.0018744962);(55.01838972,0.019191736);(59.01330434,14.3678971);(61.0289544,0.2514228999);(73.0289544,1.064367659);(77.03912516,0.1041857642);(83.01330434,0.0763162872);(85.0289544,0.2198311371);(89.03912516,0.1234022784);(91.05477522,0.1304511073);(97.0289544,0.0151360707);(99.0234751,0.0022713078);(101.0391252,0.1936929244);(103.0547752,0.2418354499);(113.0391252,0.6121582768);(115.0547752,9.761032692);(129.0340398,0.0115192826);(131.0496898,0.1037329265);(133.0653399,8.105020206);(149.0602545,0.1078724318);(157.0653399,0.4724794921);(159.0446045,0.0534918021);(175.0759046,46.39739815) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.6590514035);(17.00273965,0.2126907874);(25.00782503,0.0402000021);(29.00273965,0.1383379206);(31.01838972,0.0257196215);(41.00273965,12.53136587);(43.01838972,0.2635115902);(44.99765427,0.0254660566);(45.03403978,0.2570301711);(55.01838972,0.0463098255);(59.01330434,55.23608446);(61.0289544,0.7055215491);(73.0289544,0.6115014625);(77.03912516,0.1429345599);(83.01330434,0.4447159373);(85.0289544,0.6184170481);(89.03912516,0.9152670931);(91.05477522,0.5376600064);(97.0289544,0.0346663016);(99.0234751,0.0054725476);(101.0391252,0.86736013);(103.0547752,0.9910522661);(113.0391252,0.8170652649);(115.0547752,6.760549657);(129.0340398,0.0386152554);(131.0496898,0.182564186);(133.0653399,4.802279297);(149.0602545,0.1241010292);(157.0653399,0.3219404);(159.0446045,0.3878904161);(175.0759046,11.25465788) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.2656862921);(25.00782503,0.7198855602);(29.00273965,0.9229002445);(31.01838972,0.2102068971);(41.00273965,23.42143552);(43.01838972,2.791054257);(44.99765427,0.2077745824);(45.03403978,0.2984463114);(51.0234751,0.1773825962);(55.01838972,0.4167230377);(59.01330434,41.50409915);(61.0289544,0.6131953633);(73.0289544,0.2697415145);(77.03912516,0.9620971926);(83.01330434,0.3162252567);(85.0289544,0.3105464865);(87.0234751,0.2378788214);(89.03912516,3.189020674);(91.05477522,1.231191234);(97.0289544,0.1842924101);(99.0234751,0.2856166996);(101.0391252,2.202949521);(103.0547752,1.244221236);(113.0391252,1.505912951);(115.0547752,12.35393786);(129.0340398,0.2225760822);(131.0496898,0.6308507375);(133.0653399,2.343348919);(149.0602545,0.2617976183);(157.0653399,0.4344532863);(159.0446045,0.2645516926) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Cinnamon | Herbs and Spices | 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