PhytoHub: Showing entry for Cineol (1,8-)

Cineol (1,8-)

Identification

PhytoHub ID

PHUB000034

Name

Cineol (1,8-)

Systematic Name

Not Available

Synonyms

Cajeputol
Eucalyptol

CAS Number

Not Available

Average Mass

154.253

Monoisotopic Mass

154.1357652

Chemical Formula

C₁₀H₁₈O

IUPAC Name

1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

InChI Key

WEEGYLXZBRQIMU-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3

SMILES

CC12CCC(CC1)C(C)(C)O2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.25e-02 g/l
LogS (ALOGPS): -3.84
LogP (ALOGPS): 3.36
Hydrogen Acceptors: 1
Hydrogen Donors: 0
Rotatable Bond Count: 0
Polar Surface Area: 9.23
Refractivity: 45.8609
Polarizability: 18.538015531968256
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.205900916339655
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

PubChem: 2758
Chemistry Dashboard: DTXSID4020616
KNApSAcK: C00000136
FooDB (Compounds): FDB014616
PeakForestCompound: 000029

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Monoterpenoids
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Oxanes
Super-class: Organoheterocyclic compounds
Sub-class: Not Available
Direct Parent Name: Oxanes
Alternative Parent Names: ["Dialkyl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds"]
External Descriptor Annotations: ["Cyclic monoterpenes", "Menthane monoterpenoids", "a monoterpenoid"]
Substituent Names: ["Aliphatic heteropolycyclic compound", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxane"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-EI-Q	Positive	Not Available	View Spectrum	(40.1,0.4756242568);(41.1,4.280618312);(42.1,0.7134363853);(43.1,11.89060642);(44.1,0.2378121284);(45.1,0.2378121284);(51.1,0.4756242568);(52.1,0.2378121284);(53.1,1.664684899);(54.1,0.9512485137);(55.1,4.042806183);(56.1,0.8323424495);(57.1,0.3567181926);(58.1,1.545778835);(59.1,1.545778835);(65.1,0.7134363853);(66.1,0.2378121284);(67.1,2.972651605);(68.1,2.615933413);(69.1,4.51843044);(70.1,0.3567181926);(71.1,5.350772889);(72.1,0.3567181926);(77.1,1.070154578);(78.1,0.2378121284);(79.1,1.307966706);(80.1,0.3567181926);(81.1,6.896551724);(82.1,0.9512485137);(83.1,2.497027348);(84.1,4.637336504);(85.1,0.4756242568);(91.1,0.4756242568);(93.1,4.161712247);(94.1,0.4756242568);(95.1,2.021403092);(96.1,2.615933413);(97.1,0.9512485137);(98.1,0.2378121284);(107.1,0.594530321);(108.1,5.707491082);(109.1,0.7134363853);(110.1,0.2378121284);(111.1,4.994054697);(112.1,0.3567181926);(121.1,0.594530321);(125.1,0.7134363853);(126.1,0.4756242568);(136.1,0.594530321);(139.1,3.923900119);(140.1,0.3567181926);(154.1,4.280618312);(155.1,0.4756242568)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(15.02292522,0.6734757043);(25.00727602,1.580498509);(27.02292522,6.963427792);(29.03857442,2.359143006);(31.05422362,0.6217647047);(39.02292522,0.6302045725);(41.00219012,1.097232814);(41.03857442,1.672309833);(43.01783932,1.701977591);(43.05422362,1.281061452);(45.06987282,0.5873041699);(57.03348852,1.501812244);(59.04913772,0.6462023536);(79.05422362,0.5042855016);(81.06987282,2.164897672);(95.08552202,2.223622319);(97.06478692,0.9986802439);(97.10117122,0.687312986);(109.0647869,1.351375784);(111.0804361,3.75551729);(113.0960853,1.654678533);(121.1011712,0.6440701433);(123.0804361,3.955946832);(138.1039099,6.533991816);(139.1073279,0.6744416963);(139.1117345,25.11638101);(140.1151567,2.596292637);(152.1195591,0.5636548053);(153.1273837,1.287803641);(154.1352083,21.49804588);(155.1386351,2.472586464)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(81.0,100.0);(95.0,10.538);(123.0,15.96);(137.0,40.531);(138.0,3.134);(155.0,3.15)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(41.0,6.902);(67.0,9.563);(75.0,5.002);(77.0,9.01);(79.0,19.72);(81.0,100.0);(82.0,5.23);(93.0,4.766);(95.0,15.198)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(41.0,74.282);(43.0,14.757);(45.0,13.703);(47.0,17.144);(53.0,28.685);(55.0,26.503);(63.0,33.385);(67.0,28.193);(77.0,27.568);(79.0,65.051);(80.0,11.475);(81.0,100.0);(95.0,12.608)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(17.03912516,0.0240923408);(123.08099,0.0007085752);(139.1122901,0.3987803257);(155.1435902,99.57641876)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(17.03912516,0.0081306851);(123.08099,0.0297598883);(139.1122901,2.518952269);(155.1435902,97.44315716)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(17.03912516,0.2207754615);(123.08099,12.41735244);(139.1122901,49.24896019);(155.1435902,38.1129119)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(121.0653399,0.000446467);(137.09664,0.2938539229);(153.1279402,99.70569961)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(121.0653399,0.0014987184);(137.09664,0.8611411875);(153.1279402,99.13736009)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(121.0653399,5.336366898);(137.09664,51.2011179);(153.1279402,43.4625152)

Food Sources

Name	Group
Cardamom	Herbs and Spices	Publications	Show
Common sage	Herbs and Spices	Publications	Show
Nutmeg	Herbs and Spices	Publications	Show
Pepper	Herbs and Spices	Publications	Show
Peppermint	Herbs and Spices	Publications	Show
Rosemary	Herbs and Spices	Publications	Show
Sweet basil	Herbs and Spices	Publications	Show
Sweet bay	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

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Showing entry for Cineol (1,8-)