Dipentyl phthalate

Details

• Internal ID: 21187478-8d92-455d-837f-7e892171ab75
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: dipentyl benzene-1,2-dicarboxylate
• SMILES (Canonical): CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC
• SMILES (Isomeric): CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC
• InChI: InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
• InChI Key: IPKKHRVROFYTEK-UHFFFAOYSA-N
• Popularity: 213 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₄
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.18310931 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.80

Synonyms

• 131-18-0
• DIAMYL PHTHALATE
• Di-n-pentyl phthalate
• Amyl phthalate
• 1,2-Benzenedicarboxylic acid, dipentyl ester
• Amoil
• di-n-Amyl phthalate
• Phthalic acid, dipentyl ester
• dipentyl benzene-1,2-dicarboxylate
• Di-n-pentylphthalate
• Phthalic Acid Dipentyl Ester
• Phthalic Acid Diamyl Ester
• DPNP
• 1,2-Benzenedicarboxylic acid, 1,2-dipentyl ester
• diamylphthalate
• AmylPhthalate-d4
• NSC 4720
• CHEBI:34680
• 1,2-Benzenedicarboxylic acid dipentyl ester
• DTXSID5031131
• Phthalic acid, bis-n-pentyl ester
• 5DC92K224X
• NSC-4720
• MFCD00041934
• DTXCID3011131
• dipentylphthalate
• Phthalic acid, diamyl ester
• CAS-131-18-0
• HSDB 302
• Dipentyl 1,2-benzenedicarboxylate
• AI3-00363 (USDA)
• EINECS 205-017-9
• BRN 1987323
• UNII-5DC92K224X
• AI3-00363
• 1, dipentyl ester
• Epitope ID:140104
• SCHEMBL57859
• 4-09-00-03178 (Beilstein Handbook Reference)
• BIDD:ER0351
• DIAMYL PHTHALATE [HSDB]
• CHEMBL1503330
• NSC4720
• Tox21_201519
• Tox21_300304
• AC8314
• AKOS015888411
• CS-W014532
• Dipentyl phthalate, analytical standard
• HY-W013816
• 1,2-dipentyl benzene-1,2-dicarboxylate
• NCGC00090765-01
• NCGC00090765-02
• NCGC00090765-03
• NCGC00090765-04
• NCGC00254010-01
• NCGC00259069-01
• SY026588
• FT-0631762
• P0291
• Dipentyl phthalate, Selectophore(TM), >=99.0%
• EN300-1073404
• A806215
• J-005949
• Q27116218
• F0001-0416
• (1Z)-2-(1H-BENZIMIDAZOL-2-YL)-N-HYDROXYETHANIMIDAMIDE
• Dipentyl phthalate, certified reference material, TraceCERT(R)

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4096	P04637	Cellular tumor antigen p53	7.9 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.27%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.75%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.54%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	87.05%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	86.71%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.47%	97.25%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.90%	92.08%
CHEMBL2885	P07451	Carbonic anhydrase III	85.17%	87.45%
CHEMBL3891	P07384	Calpain 1	82.06%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.28%	95.56%

Plants that contains it

• Cryptotaenia canadensis

Cross-Links

• PubChem: 8561
• LOTUS: LTS0125271
• wikiData: Q27116218