Carvyl-3-methylbutyrate

General Information

Chemical nameCarvyl-3-methylbutyrate
CAS number94386-39-7
Flavouring typesubstances
FL No.09.870
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
CID216439
IUPAC Name(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) 3-methylbutanoate
InChIInChI=1S/C15H24O2/c1-10(2)8-15(16)17-14-9-13(11(3)4)7-6-12(14)5/h6,10,13-14H,3,7-9H2,1-2,4-5H3
InChI KeyGGESQBHSIRCDBW-UHFFFAOYSA-N
Canonical SMILESCC1=CCC(CC1OC(=O)CC(C)C)C(=C)C
Molecular FormulaC15H24O2

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight236.355
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Complexity326.0
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 g 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 R S g g A I C C A A A B A C I A i D S C A A A A A A g A A A A C A E A A A g A B B I A I Q A C E A A E g A A I I A O A g A A O 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 Mass236.178
Exact Mass236.178
XLogP3None
XLogP3-AA3.9
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count17
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
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+0.8360
Human Intestinal AbsorptionHIA+0.9959
Caco-2 PermeabilityCaco2+0.7620
P-glycoprotein SubstrateNon-substrate0.6520
P-glycoprotein InhibitorInhibitor0.7325
Non-inhibitor0.8125
Renal Organic Cation TransporterNon-inhibitor0.8348
Distribution
Subcellular localizationMitochondria0.7776
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8649
CYP450 2D6 SubstrateNon-substrate0.8467
CYP450 3A4 SubstrateSubstrate0.5619
CYP450 1A2 InhibitorNon-inhibitor0.8280
CYP450 2C9 InhibitorNon-inhibitor0.9293
CYP450 2D6 InhibitorNon-inhibitor0.9193
CYP450 2C19 InhibitorNon-inhibitor0.6886
CYP450 3A4 InhibitorNon-inhibitor0.8640
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7321
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8593
Non-inhibitor0.9598
AMES ToxicityNon AMES toxic0.8471
CarcinogensNon-carcinogens0.7118
Fish ToxicityHigh FHMT0.9946
Tetrahymena Pyriformis ToxicityHigh TPT0.9869
Honey Bee ToxicityHigh HBT0.9170
BiodegradationReady biodegradable0.5274
Acute Oral ToxicityIII0.7634
Carcinogenicity (Three-class)Non-required0.6018

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.5957LogS
Caco-2 Permeability1.4132LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.8168LD50, mol/kg
Fish Toxicity0.0526pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7675pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassPrenol lipids
SubclassMonoterpenoids
Intermediate Tree NodesNot available
Direct ParentMenthane monoterpenoids
Alternative Parents
Molecular FrameworkAliphatic homomonocyclic compounds
SubstituentsP-menthane monoterpenoid - Monocyclic monoterpenoid - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

From ClassyFire