Showing Compound Ethylene brassylate (FDB020212)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:52 UTC

Update date

2015-07-21 06:43:43 UTC

Primary ID

FDB020212

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethylene brassylate

Description

Ethylene brassylate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Ethylene brassylate is a sweet, ambrette, and floral tasting compound. Based on a literature review very few articles have been published on Ethylene brassylate.

CAS Number

105-95-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,4-Dioxacycloheptadecane-5,17-dione	MeSH, HMDB
Astratone	HMDB
Emeressence 1150	HMDB
Ethylene brassylate	MeSH
Ethylene brassylic acid	Generator
Ethylene undecane dicarboxylate	HMDB
Musk T	HMDB
Tridecanedioic acid, cyclic ethylene ester	HMDB

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	4.25	ALOGPS
logP	3.72	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	72.52 m³·mol⁻¹	ChemAxon
Polarizability	30.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H26O4

IUPAC name

1,4-dioxacycloheptadecane-5,17-dione

InChI Identifier

InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2

InChI Key

XRHCAGNSDHCHFJ-UHFFFAOYSA-N

Isomeric SMILES

O=C1CCCCCCCCCCCC(=O)OCCO1

Average Molecular Weight

270.3645

Monoisotopic Molecular Weight

270.18310932

Classification

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Dicarboxylic acid or derivatives
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp2.5 160-170° (lit. gives a pressure range)	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 66.64%; H 9.69%; O 23.67%	DFC
Melting Point	Mp 0-7°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Ethylene brassylate, non-derivatized, GC-MS Spectrum	splash10-053e-9200000000-1efb500eb93f7a32c43d	Spectrum
GC-MS	Ethylene brassylate, non-derivatized, GC-MS Spectrum	splash10-052g-9100000000-c138c1e80c441c9c94e9	Spectrum
GC-MS	Ethylene brassylate, non-derivatized, GC-MS Spectrum	splash10-053e-9200000000-1efb500eb93f7a32c43d	Spectrum
GC-MS	Ethylene brassylate, non-derivatized, GC-MS Spectrum	splash10-052g-9100000000-c138c1e80c441c9c94e9	Spectrum
Predicted GC-MS	Ethylene brassylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-0090000000-b9b0d832bcc1738596ac	Spectrum
Predicted GC-MS	Ethylene brassylate, 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	splash10-00di-0090000000-2bf2fca4f6ac0db3d045	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kmi-1960000000-345ee6946c62097b6c82	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9710000000-84c1b8e2430198ec214f	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-25c3e4adcfe33c21f4cd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-2940000000-af1b721105f471c8b26f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-8940000000-1c2d719eef2fceccce3b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-c70978876d079a31d1b5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-fc73714bfd4ffa96b1d1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-0090000000-17966e0a21efa4096ab5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-6c4b25156269cf2c72cd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-33ca59f4e4b8c8e9166c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0090000000-6519fb4dc351ab57fb3b	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

54974

ChEMBL ID

CHEMBL2059298

KEGG Compound ID

Not Available

Pubchem Compound ID

61014

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40459

CRC / DFC (Dictionary of Food Compounds) ID

MMQ41-U:MMQ41-U

EAFUS ID

1155

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1002471

SuperScent ID

61014

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
ambrette	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musk	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musky	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
musty	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
powdery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.