Relevant Data

Food Additives Approved in the United States:

Food Additives Approved by WHO:


General Information

Chemical name2-Methylbutyl-3-methyl-2-butenoate
CAS number97890-13-6
Flavouring typesubstances
FL No.09.942
MixtureNo
Purity of the named substance at least 95% unless otherwise specified
Reference bodyEFSA

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID113425
IUPAC Name2-methylbutyl 3-methylbut-2-enoate
InChIInChI=1S/C10H18O2/c1-5-9(4)7-12-10(11)6-8(2)3/h6,9H,5,7H2,1-4H3
InChI KeyCEVOEEDUEYZGMY-UHFFFAOYSA-N
Canonical SMILESCCC(C)COC(=O)C=C(C)C
Molecular FormulaC10H18O2
Wikipedia2-methylbutyl 3-methyl-2-butenoate

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight170.252
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Complexity167.0
CACTVS Substructure Key Fingerprint A A A D c e B w M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A D Q C g g A I C C A A A B A C I A i D S C A A A A A A A A A A A C A A A A E A A B A A A I Q A C E A A E A A A A I Q A A A A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area26.3
Monoisotopic Mass170.131
Exact Mass170.131
XLogP3None
XLogP3-AA3.2
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count12
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9243
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6850
P-glycoprotein SubstrateNon-substrate0.6407
P-glycoprotein InhibitorNon-inhibitor0.7243
Non-inhibitor0.8486
Renal Organic Cation TransporterNon-inhibitor0.9119
Distribution
Subcellular localizationMitochondria0.6060
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8630
CYP450 2D6 SubstrateNon-substrate0.8889
CYP450 3A4 SubstrateNon-substrate0.5483
CYP450 1A2 InhibitorNon-inhibitor0.7869
CYP450 2C9 InhibitorNon-inhibitor0.8929
CYP450 2D6 InhibitorNon-inhibitor0.9230
CYP450 2C19 InhibitorNon-inhibitor0.8799
CYP450 3A4 InhibitorNon-inhibitor0.9643
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6602
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9756
Non-inhibitor0.9537
AMES ToxicityNon AMES toxic0.8574
CarcinogensCarcinogens 0.7300
Fish ToxicityHigh FHMT0.9414
Tetrahymena Pyriformis ToxicityHigh TPT0.9729
Honey Bee ToxicityHigh HBT0.9022
BiodegradationReady biodegradable0.9563
Acute Oral ToxicityIV0.5463
Carcinogenicity (Three-class)Non-required0.4955

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.6781LogS
Caco-2 Permeability1.3998LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.1549LD50, mol/kg
Fish Toxicity0.9124pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0921pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassFatty acid esters
Intermediate Tree NodesNot available
Direct ParentFatty acid esters
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsFatty acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate 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
DescriptionThis compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

From ClassyFire