2-Methyl-1-phenyl-2-propyl formate

Relevant Data

Food Additives Approved in the United States:

Food Additives Approved by WHO:

General Information

Chemical name2-Methyl-1-phenyl-2-propyl formate
CAS number10058-43-2
COE number353
JECFA number1654
Flavouring typesubstances
FL No.09.086
MixtureNo
Purity of the named substance at least 95% unless otherwise specifiedAt least 93%; secondary component 5-7% alpha,alpha-dimethylphenethyl alcohol

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID61464
IUPAC Name(2-methyl-1-phenylpropan-2-yl) formate
InChIInChI=1S/C11H14O2/c1-11(2,13-9-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChI KeyCFSCYYFRHIBXMS-UHFFFAOYSA-N
Canonical SMILESCC(C)(CC1=CC=CC=C1)OC=O
Molecular FormulaC11H14O2
Wikipediaα,α-dimethylphenethyl formate

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight178.231
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Complexity158.0
CACTVS Substructure Key Fingerprint A A A D c c 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 w A A A A A A A A A A A B A A A A G g A A A A A A D E S A m A M y C I A A B A C I A i B C i A A C A A A g A A A I i A A A A I g I I C K A E R C A I A A k w A E I i A e A w O 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 Mass178.099
Exact Mass178.099
XLogP3None
XLogP3-AA2.7
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count13
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
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+0.9851
Human Intestinal AbsorptionHIA+0.9967
Caco-2 PermeabilityCaco2+0.8171
P-glycoprotein SubstrateNon-substrate0.6856
P-glycoprotein InhibitorNon-inhibitor0.8182
Non-inhibitor0.9128
Renal Organic Cation TransporterNon-inhibitor0.8938
Distribution
Subcellular localizationMitochondria0.8256
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8321
CYP450 2D6 SubstrateNon-substrate0.9315
CYP450 3A4 SubstrateNon-substrate0.5533
CYP450 1A2 InhibitorNon-inhibitor0.5380
CYP450 2C9 InhibitorNon-inhibitor0.7308
CYP450 2D6 InhibitorNon-inhibitor0.8584
CYP450 2C19 InhibitorNon-inhibitor0.8222
CYP450 3A4 InhibitorNon-inhibitor0.8889
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8038
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9770
Non-inhibitor0.9387
AMES ToxicityNon AMES toxic0.9715
CarcinogensCarcinogens 0.5508
Fish ToxicityHigh FHMT0.7999
Tetrahymena Pyriformis ToxicityHigh TPT0.9576
Honey Bee ToxicityHigh HBT0.7983
BiodegradationNot ready biodegradable0.5294
Acute Oral ToxicityIII0.7901
Carcinogenicity (Three-class)Non-required0.5041

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.1096LogS
Caco-2 Permeability1.5387LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.6883LD50, mol/kg
Fish Toxicity1.1511pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4431pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassPhenylpropanes
Intermediate Tree NodesNot available
Direct ParentPhenylpropanes
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsPhenylpropane - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

From ClassyFire