CAS 67306-00-7 Fenpropidin (HCID 91694)

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Basic information

CAS: 67306-00-7
Standard SMILES: CC(Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1
InChIKey: MGNFYQILYYYUBS-UHFFFAOYSA-N
Molecular formula: C19H31N
Average molar mass: 273.5 g/mol
Monoisotopic mass: 273.24564999

Overview

1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine is a member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a p-tert-butylphenyl group. It is a member of piperidines and a tertiary amine.

Names & identifiers

Preferred name: Fenpropidin
IUPAC: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine
English name: Fenpropidin
Molecular formula: C19H31N
Molecular weight: 273.46

Names & synonyms

Fenpropidin67306-00-7PatrolFenpropidine1-(3-(4-(1,1-Dimethylethyl)phenyl)-2-methylpropyl)piperidineRo 12-3049DTXSID9058157845XW54F31Piperidine, 1-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-1-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]piperidinePiperidine, 1-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-1-(2-((4-tert-butylphenyl)methyl)propyl)piperidine

Show more names

TERNSPONSORCOLUMBIAro12-3049cga114900FenproidinBrn 1245248

1-{2-[(4-tert-butylphenyl)methyl]propyl}piperidineRefChem:140199DTXCID5031925CHEBI:819171-(2-methyl-3-(4-(2-methyl-2-propanyl)phenyl)propyl)piperidine1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine1-(3-(4-tert-Butylphenyl)-2-methylpropyl)piperidine1-(3-(4-(tert-butyl)phenyl)-2-methylpropyl)piperidine

Database identifiers

CAS: 67306-00-7

Properties

Computed structural properties

XLogP: 5.5
Topological polar surface area: 3.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 5
Heavy atoms: 20
Formal charge: 0
Complexity: 264

Experimental & physicochemical properties

Pesticides · 5 items

Fungicides

Active substance -> EU Pesticides database: Approved

Environmental transformation -> Pesticides (parent, predecessor)

Fungicides

Pesticide (Fenpropidin) -> USDA PDB

Human DrugsPharmaceuticals

Collision Cross Section166.39 Å² [M+H]+ [CCS Type: TW]

Physicochemical properties

Melting point: 25 °C · 25°C
Boiling point: 0.2 · bp0.2 117°; bp0.045 125°; bp0.032 104°
Density: 0.9112 · 0.9112 (rough estimate)
vapor pressure: 1.7 x · 1.7 x 10-2 Pa (25 °C)
refractive index: 1.49 · 1.4900 (estimate)
storage temp.: Refrigerator
solubility: Chloroform, Ethyl Acetate (Slightly)
form: Liquid

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Danger

H302+H332 (26.6%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 4 items

Commission Regulation (EC) No 1490/2002

Fenpropidin is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)

2008/66, Reg. (EU) 2018/1796, Reg. (EU) 2019/1589, Reg. (EU) 2020/1511, Reg. (EU) 2021/1449, Reg. (EU) 2022/1480, Reg. (EU) 2023/2592, Reg. (EU) No 540/2011

Fenpropidin: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories · 2 items

Acute Tox. 4 (100%)

Repr. 2

Toxicology

RAIS Toxicity Values · 4 items

0.07

OPP

0.023

OPP

EPA Human Health Benchmarks for Pesticides · 6 items

Fenpropidin

0.07

500

Children

0.023

Chemistry & industry

Pharmacology

MeSH Pharmacological ClassificationChemicals that kill or inhibit the growth of fungi in agricultural applications, on wood, plastics, or other materials, in swimming pools, etc.

Uses & manufacturing

Use Classification · 3 items

Environmental transformation -> Pesticides (parent, predecessor)

Fungicides

Pharmaceuticals

Applications · 4 items

Descriptionfenpropidine, a piperidine derivative, and spiroxamine, a dioxolanemethyleneamine derivative introduced in 1996 , belong to the same group of fungicides.

UsesFenpropidin is a fungicide.

UsesAgricultural fungicide.

UsesFenpropidin is both a contact and a systemic fungicide which provides effective eradicant control of powdery mildew, rusts and leaf blotch in cereal.