Relevant Data

Food Additives Approved in the United States:

Food Additives Approved by WHO:


General Information

Chemical name3-Heptyl acetate (mixture of R and S)
CAS number5921-83-5
JECFA number1143
Flavouring typesubstances
FL No.09.924
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
CID537615
IUPAC Nameheptan-3-yl acetate
InChIInChI=1S/C9H18O2/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3
InChI KeyQICIMADZMWGDTQ-UHFFFAOYSA-N
Canonical SMILESCCCCC(CC)OC(=O)C
Molecular FormulaC9H18O2
Wikipedia3-heptanyl acetate

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight158.241
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Complexity110.0
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 C B S g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A A A A A A A A A I A A A A C A A A E A A A A A A G A g 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 = =
Topological Polar Surface Area26.3
Monoisotopic Mass158.131
Exact Mass158.131
XLogP3None
XLogP3-AA2.9
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count11
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+0.9847
Human Intestinal AbsorptionHIA+0.9946
Caco-2 PermeabilityCaco2+0.8136
P-glycoprotein SubstrateNon-substrate0.7100
P-glycoprotein InhibitorNon-inhibitor0.7900
Non-inhibitor0.5613
Renal Organic Cation TransporterNon-inhibitor0.9015
Distribution
Subcellular localizationMitochondria0.4389
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8614
CYP450 2D6 SubstrateNon-substrate0.8853
CYP450 3A4 SubstrateNon-substrate0.5932
CYP450 1A2 InhibitorNon-inhibitor0.5129
CYP450 2C9 InhibitorNon-inhibitor0.8997
CYP450 2D6 InhibitorNon-inhibitor0.9345
CYP450 2C19 InhibitorNon-inhibitor0.9074
CYP450 3A4 InhibitorNon-inhibitor0.9505
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8440
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8732
Non-inhibitor0.7991
AMES ToxicityNon AMES toxic0.9646
CarcinogensCarcinogens 0.6585
Fish ToxicityHigh FHMT0.8227
Tetrahymena Pyriformis ToxicityHigh TPT0.9540
Honey Bee ToxicityHigh HBT0.8130
BiodegradationReady biodegradable0.8807
Acute Oral ToxicityIII0.9032
Carcinogenicity (Three-class)Non-required0.6615

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.1779LogS
Caco-2 Permeability1.1736LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.7865LD50, mol/kg
Fish Toxicity1.0200pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0296pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassCarboxylic acid derivatives
Intermediate Tree NodesNot available
Direct ParentCarboxylic acid esters
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsCarboxylic acid ester - Monocarboxylic acid or derivatives - 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

From ClassyFire