Nonyl benzoate

Details

• Internal ID: d26f3a8c-e78b-4aef-88cd-6a1f9b9e4e35
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: nonyl benzoate
• SMILES (Canonical): CCCCCCCCCOC(=O)C1=CC=CC=C1
• SMILES (Isomeric): CCCCCCCCCOC(=O)C1=CC=CC=C1
• InChI: InChI=1S/C16H24O2/c1-2-3-4-5-6-7-11-14-18-16(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3
• InChI Key: VUHMHACHBVTPMF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₂
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.20

Synonyms

• 5451-95-6
• Benzoic acid, nonyl ester
• N6B3TKN7YC
• NSC-21881
• Benzoic acid nonyl ester
• n-nonyl benzoate
• EINECS 226-691-0
• NONYL-BENZOATE
• UNII-N6B3TKN7YC
• SCHEMBL634555
• CHEMBL2271361
• DTXSID20202928
• VUHMHACHBVTPMF-UHFFFAOYSA-N
• NSC21881
• NSC 21881
• Q63395485

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.41%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.85%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.43%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	93.70%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.61%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.85%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.22%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	84.35%	94.73%
CHEMBL2885	P07451	Carbonic anhydrase III	83.22%	87.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.71%	95.56%
CHEMBL3891	P07384	Calpain 1	80.75%	93.04%

Plants that contains it

• Buddleja crispa

Cross-Links

• PubChem: 79547
• LOTUS: LTS0105886
• wikiData: Q63395485