Cannabis Compound Database: Showing Compound Card for n-Propyl acetate (CDB000694)

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Record Information

Version

1.0

Created at

2020-03-19 00:51:35 UTC

Updated at

2020-12-07 19:07:41 UTC

CannabisDB ID

CDB000694

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

n-Propyl acetate

Description

Propyl acetate, also known as 1-acetoxypropane or propyl ethanoate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Propyl acetate exists as a clear, colourless liquid with fruity odor and has a bittersweet flavor reminiscent of pear on dilution. It is commonly used in fragrances and as a flavor additive. It can be is synthesized via 1-propanol and acetic acid. It has also been identified in cannabis (PMID: 29783790 ). Its fruity aroma accounts for the aroma of passion fruit pulps (0.1% - 0.16% relative to total volatile compounds), melons, apples (4.57% - 9.89% relative to total aroma volatiles), and pears (1.31 mg/L in pear juice),

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Acetoxypropane	ChEBI
N-Propyl acetate	ChEBI
Propyl ethanoate	ChEBI
N-Propyl acetic acid	Generator
Propyl ethanoic acid	Generator
Propyl acetic acid	Generator
1-Propyl acetate	MeSH
Propyl acetate, ion (1-)	MeSH
Acetic acid N-propyl ester	HMDB
Acetic acid, N-propyl ester	HMDB
Acetic acid, propyl ester	HMDB
Acetic acid,propyl ester	HMDB
N-Propyl ethanoate	HMDB

Chemical Formula

C₅H₁₀O₂

Average Molecular Weight

102.13

Monoisotopic Molecular Weight

102.0681

IUPAC Name

propyl acetate

Traditional Name

propyl acetate

CAS Registry Number

109-60-4

SMILES

CCCOC(C)=O

InChI Identifier

InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3

InChI Key

YKYONYBAUNKHLG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acetate ester (CHEBI:40116 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Biological location:

Biofluid and excreta:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Drug

Personal care products:

Perfuming agent

Food and nutrition:

Flavoring agent

Pharmaceutical industry:

Pharmaceutical

Biological role:

Nutrient

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	-93 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	18.9 mg/mL at 20 °C	Not Available
logP	1.24	Not Available

Predicted Properties

Property	Value	Source
logP	1.28	ALOGPS
logP	0.8	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	26.69 m³·mol⁻¹	ChemAxon
Polarizability	11.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	n-Propyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-2129564a2393ddfe69d6	Spectrum
GC-MS	n-Propyl acetate, non-derivatized, GC-MS Spectrum	splash10-00kf-9000000000-eeea11594f16f50df38a	Spectrum
GC-MS	n-Propyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-d3ec8dd755a3715c491e	Spectrum
GC-MS	n-Propyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-967576e66df0ac7c49a6	Spectrum
GC-MS	n-Propyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-4d6b615a7391ff485f70	Spectrum
GC-MS	n-Propyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-4de83bd1697d62bc041f	Spectrum
GC-MS	n-Propyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-2129564a2393ddfe69d6	Spectrum
GC-MS	n-Propyl acetate, non-derivatized, GC-MS Spectrum	splash10-00kf-9000000000-eeea11594f16f50df38a	Spectrum
GC-MS	n-Propyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-d3ec8dd755a3715c491e	Spectrum
GC-MS	n-Propyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-967576e66df0ac7c49a6	Spectrum
GC-MS	n-Propyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-4d6b615a7391ff485f70	Spectrum
GC-MS	n-Propyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-4de83bd1697d62bc041f	Spectrum
Predicted GC-MS	n-Propyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-b303273884bc7551e3a4	Spectrum
Predicted GC-MS	n-Propyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-5900000000-2e699a330dbac3ac09ea	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-db9aad84d292b82d9097	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-56d35002aca55f7f85ba	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-7900000000-054c6e238cfcb0d23089	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-2a27a263e1daa667871b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-42dcd513a0b1dd9e047a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-a2f75888adc3927c1fcf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-6f92d21fd86c0f2bf67a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-cbef320bddb0c2d413bc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-50c0ab42ccbb1607dadf	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-8a37a221ffddb270cb75	2021-09-23	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Protein Name	Gene Name	Locus	Uniprot ID	Details
Taste receptor type 2 member 10	TAS2R10	12p13	Q9NYW0	details
Taste receptor type 2 member 16	TAS2R16	7q31.1-q31.3\|7q31	Q9NYV7	details
Taste receptor type 2 member 40	TAS2R40	7q34	P59535	details
Taste receptor type 2 member 3	TAS2R3	7q31.3-q32	Q9NYW6	details
Taste receptor type 2 member 4	TAS2R4	7q31.3-q32	Q9NYW5	details
Taste receptor type 2 member 7	TAS2R7	12p13	Q9NYW3	details
Taste receptor type 2 member 9	TAS2R9	12p13	Q9NYW1	details
Taste receptor type 1 member 3	TAS1R3	1p36.33	Q7RTX0	details
Taste receptor type 1 member 2	TAS1R2	1p36.13	Q8TE23	details
Taste receptor type 2 member 50	TAS2R50	12p13.2	P59544	details
Taste receptor type 2 member 38	TAS2R38	7q34	P59533	details
Taste receptor type 2 member 31	TAS2R31	12p13.2	P59538	details
Taste receptor type 2 member 1	TAS2R1	5p15.31	Q9NYW7	details
Taste receptor type 2 member 20	TAS2R20	12p13.2	P59543	details
Taste receptor type 2 member 39	TAS2R39	7q34	P59534	details
Taste receptor type 2 member 19	TAS2R19	12p13.2	P59542	details
Taste receptor type 2 member 45	TAS2R45		P59539	details
Taste receptor type 2 member 30	TAS2R30	12p13.2	P59541	details
Taste receptor type 2 member 42	TAS2R42		Q7RTR8	details
Taste receptor type 2 member 41	TAS2R41	7q35	P59536	details
Taste receptor type 2 member 43	TAS2R43	12p13.2	P59537	details
Taste receptor type 2 member 5	TAS2R5	7q34	Q9NYW4	details
Taste receptor type 2 member 46	TAS2R46	12p13.2	P59540	details
Taste receptor type 2 member 13	TAS2R13	12p13.2	Q9NYV9	details
Taste receptor type 2 member 60	TAS2R60	7q35	P59551	details
Taste receptor type 2 member 8	TAS2R8	12p13.2	Q9NYW2	details
Taste receptor type 2 member 14	TAS2R14	12p13.2	Q9NYV8	details

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0034237

DrugBank ID

DB01670

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012549

KNApSAcK ID

C00035729

Chemspider ID

7706

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Propyl_acetate

METLIN ID

Not Available

PubChem Compound

7997

PDB ID

Not Available

ChEBI ID

40116

References

General References

Pavlovic R, Nenna G, Calvi L, Panseri S, Borgonovo G, Giupponi L, Cannazza G, Giorgi A: Quality Traits of "Cannabidiol Oils": Cannabinoids Content, Terpene Fingerprint and Oxidation Stability of European Commercially Available Preparations. Molecules. 2018 May 20;23(5). pii: molecules23051230. doi: 10.3390/molecules23051230. [PubMed:29783790 ]

Only showing the first 10 proteins. There are 27 proteins in total.

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Only showing the first 10 proteins. There are 27 proteins in total.

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Showing Compound Card for n-Propyl acetate (CDB000694)

Structure for CDB000694 (n-Propyl acetate)