This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Hexyl benzoate

PubChem CID: 23235

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Hexyl benzoate, 6789-88-4, Benzoic acid, hexyl ester, N-HEXYL BENZOATE, n-Hexylbenzoate, Benzoic acid n-hexyl ester, Hexylbenzoate, Benzoic Acid Hexyl Ester, 1-Hexyl benzoate, Hexylester kyseliny benzoove, FEMA No. 3691, HSDB 6031, UNII-VR3C36EKJR, EINECS 229-856-5, BRN 2048117, DTXSID9025403, AI3-02064, VR3C36EKJR, HEXYL BENZOATE [FHFI], DTXCID505403, N-HEXYL BENZOATE [HSDB], FEMA 3691, 4-09-00-00293 (Beilstein Handbook Reference), Hexylester kyseliny benzoove [Czech], nHexylbenzoate, NHexyl benzoate, 1Hexyl benzoate, Hexyl benzoic acid, Hexyl benzoate, FG, MFCD00051714, CBDivE_016251, SCHEMBL112029, HEXYL ALCOHOL, BENZOATE, CHEMBL2260717, CHEBI:165206, Tox21_302347, AKOS022423753, CS-W015313, NCGC00255207-01, BS-17334, CAS-6789-88-4, B1076, NS00012598, D70294, Q27291980, 229-856-5
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Shikimic acids and derivatives, Simple phenolic acids
Deep Smiles CCCCCCOC=O)cccccc6
Heavy Atom Count 15.0
Classyfire Class Benzene and substituted derivatives
Description Present in fruits of apricot, lingonberry, cowberry, feijoa, peach, sapodilla and other fruitsand is) also present in Parmesan cheese, butter and black tea. Flavouring ingredient. Hexyl benzoate is found in tea, milk and milk products, and fruits.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 171.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P10275
Iupac Name hexyl benzoate
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 4.9
Superclass Benzenoids
Subclass Benzoic acids and derivatives
Gsk 4 400 Rule True
Molecular Formula C13H18O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key UUGLJVMIFJNVFH-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4615384615384615
Logs -4.753
Rotatable Bond Count 7.0
Logd 4.099
Synonyms 1-Hexyl benzoate, 2-Ethylhexyl-4-hydroxybenzoate, Benzoic acid n-hexyl ester, Benzoic acid, hexyl ester, FEMA 3691, Hexyl benzoate, Hexylbenzoate, Hexylester kyseliny benzoove, N-hexyl benzoate, N-hexylbenzoate, Hexyl benzoic acid, Benzoic acid N-hexyl ester, N-Hexyl benzoate, N-Hexylbenzoate, hexyl benzoate, n-hexyl benzoate
Esol Class Moderately soluble
Functional Groups cC(=O)OC
Compound Name Hexyl benzoate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 206.131
Formal Charge 0.0
Monoisotopic Mass 206.131
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 206.28
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -4.052567
Inchi InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
Smiles CCCCCCOC(=O)C1=CC=CC=C1
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Benzoic acid esters
Np Classifier Superclass Phenolic acids (C6-C1)