(E)-11-Tetradecen-1-ol acetate (CED0035517)

Record Information

Version

1.0

Creation Date

2016-05-22 04:21:56 UTC

Update Date

2026-04-05 10:19:21 UTC

Accession Number

CHEM017456

Identification

Common Name

(E)-11-Tetradecen-1-ol acetate

Class

Small Molecule

Description

(E)-11-Tetradecen-1-ol acetate belongs to the fatty alcohol esters, a subclass of fatty acyls within the organic compounds. This lipid and lipid-like molecule has the formula C16H30O2 and an average molecular weight of 254.41 g/mol. It has been found in or released from one recorded source: indoor air, dust, and atmospheric transport. The recorded exposure route for this compound is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
11E-Tetradecenyl acetic acid	Generator
(e)-11-Tetradecen-1-acetate	MeSH
11-Tetradecenyl acetate, (Z)-isomer	MeSH
11-Tetradecenyl acetate, (e)-isomer	MeSH
11-Tetradecenyl acetate	MeSH

Chemical Formula

C₁₆H₃₀O₂

Average Molecular Mass

254.414 g/mol

Monoisotopic Mass

254.225 g/mol

CAS Registry Number

33189-72-9

IUPAC Name

(11E)-tetradec-11-en-1-yl acetate

Traditional Name

(11E)-tetradec-11-en-1-yl acetate

SMILES

[H]\C(CC)=C(\[H])CCCCCCCCCCOC(C)=O

InChI Identifier

InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5H,3,6-15H2,1-2H3/b5-4+

InChI Key

YJINQJFQLQIYHX-SNAWJCMRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010285 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00017 g/L	ALOGPS
logP	6.48	ALOGPS
logP	5.33	ChemAxon
logS	-6.2	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	13	ChemAxon
Refractivity	78.41 m³·mol⁻¹	ChemAxon
Polarizability	33.47 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1390000000-da6c08d48ba8413ddf3b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-4920000000-9e0694535245b6be0b01	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f6x-9800000000-539546ee5ebc64e8d19f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-4190000000-b3703e2469bb8d3cc890	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9130000000-83feac488b7c5798c332	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9100000000-8a7e42ade6261e58079e	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
7099.0	Log mg/kg	[4000:13000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	0.155698
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	20.3965
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	17.5939
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	16.9711
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	9.809
Click to view 3D structure	Seed linoleate 9S-lipoxygenase	P24095	Glycine max	Predicted (SEA)	0.389246
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	29.8163
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	29.1156
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	5.29375
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	4.51525
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	5.99439
Click to view 3D structure	Oxoeicosanoid receptor 1	Q8TDS5	Humans	Predicted (SEA)	2.49118
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	69.2858
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	82.9094
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	7.78492
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	52.7818
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	92.0956
Click to view 3D structure	Free fatty acid receptor 4	Q5NUL3	Humans	Predicted (SEA)	33.8644
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	62.4351
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	89.9158
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	10.821
Click to view 3D structure	Cannabinoid receptor 2	P47936	Mus musculus	Predicted (SEA)	34.098
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	30.2055
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	64.9263
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	7.16213