ContaminantDB: (S)-Nerolidyl acetate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 03:49:51 UTC

Update Date

2016-11-09 01:20:49 UTC

Accession Number

CHEM032951

Identification

Common Name

(S)-Nerolidyl acetate

Class

Small Molecule

Description

(S)-Nerolidyl acetate is found in herbs and spices. (S)-Nerolidyl acetate is found in clary sage oil.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Nerolidyl acetic acid	Generator
1,6,10-Dodecatrien-3-ol, 3, 7,11-trimethyl-, acetate	HMDB
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, acetate	HMDB
3,7,11-Trimethyl-1,6, 10-dodecatrien-3-yl acetate	HMDB
3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl acetate	HMDB
Nerolidol, acetate	HMDB
(6E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-yl acetic acid	Generator
(S)-Nerolidyl acetic acid	Generator

Chemical Formula

C₁₇H₂₈O₂

Average Molecular Mass

264.403 g/mol

Monoisotopic Mass

264.209 g/mol

CAS Registry Number

2306-78-7

IUPAC Name

(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate

Traditional Name

(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate

SMILES

CC(C)=CCC\C(C)=C\CCC(C)(OC(C)=O)C=C

InChI Identifier

InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+

InChI Key

PRNJXUQTUSFYLV-NTCAYCPXSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
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

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.0026 g/L	ALOGPS
logP	5.45	ALOGPS
logP	4.75	ChemAxon
logS	-5	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	9	ChemAxon
Refractivity	83.16 m³·mol⁻¹	ChemAxon
Polarizability	32.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9200000000-3c55622886c673b1448f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9200000000-3c55622886c673b1448f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvx-8930000000-d3f88071ff4ad1c4e59f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01b9-0290000000-da820d0603f202eeb430	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06di-6960000000-b28ad74010914475ecc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gc0-9300000000-8b3c8123bc4486fbb833	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1090000000-9e8008e912c417bf2b49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-074i-3290000000-a868c403e35e92477436	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9560000000-fb6c339982f35dd9fbde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fr-7090000000-f42b8806fad4039012bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-9380000000-abbca52f654985e666c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9300000000-5a93da2d17336f14b68b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0600-2940000000-39fefd53d44c35c1541f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05gj-5910000000-f279c5644cc127e04e16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o3-9300000000-1af14f5bde2c36d18a24	Spectrum