precursor

Showing entry for Butyl butyrate

Identification

PhytoHub ID
PHUB001527
Name
Butyl butyrate
Systematic Name
Not Available
Synonyms
  • n-butyl butanoate
CAS Number
Not Available
Average Mass
144.214
Monoisotopic Mass
144.115029755
Chemical Formula
C8H16O2
IUPAC Name
butyl butanoate
InChI Key
XUPYJHCZDLZNFP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
SMILES
CCCCOC(=O)CCC
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.36e+00 g/l
LogS (ALOGPS)
-2.02
LogP (ALOGPS)
2.82
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
6
Polar Surface Area
26.3
Refractivity
40.514300000000006
Polarizability
17.34434242152357
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.032619365198107
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Fatty Acyls
Super-class
Lipids and lipid-like molecules
Sub-class
Fatty acid esters
Direct Parent Name
Fatty acid esters
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations
["Wax monoesters", "butyrate ester"]
Substituent Names
["Aliphatic acyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Fatty acid ester", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-d391cfb43ea3b2438e3d2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05g3-9000000000-6475886c051aaeebd2f52017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05g0-9000000000-909ad81987b43bcf251e2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05bf-9000000000-0b6c3408eea71f00941f2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-d391cfb43ea3b2438e3d2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05g3-9000000000-6475886c051aaeebd2f52018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05g0-9000000000-909ad81987b43bcf251e2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05bf-9000000000-0b6c3408eea71f00941f2018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9100000000-f2ddcea30a5013f00c662016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-6900000000-81e862955ac61e8740672016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-fd89ba380bf05df525832016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-fba91f33e8df2b7a62c32016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-9700000000-9c206aaf53a92583d5c52016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ku-9100000000-29b9b7fc42c82d1445f92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ko-9000000000-952de79adebdbf91db942016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-4900000000-c68f4541a7c513bfdfe12021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9000000000-3962f66d002cb36e47bb2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-d5753ce4a1aea9e8f5b82021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-c5b55e21e8f63d82657f2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-cf9087ec4564e94f78972021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-2fde8ac0c28240eaba5e2021-09-22View Spectrum

Food Sources

NameGroup
BananaFruit, Tropical fruits PublicationsShow

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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