Cannabis Compound Database: Showing Compound Card for Isoprocarb (CDB006240)

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Record Information

Version

1.0

Created at

2020-07-28 20:22:12 UTC

Updated at

2020-12-07 19:12:21 UTC

CannabisDB ID

CDB006240

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Isoprocarb

Description

2-Isopropylphenyl methylcarbamate, also known as 2-(1-methylethyl)phenol methylcarbamate or O-cumenyl methylcarbamate, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. Based on a literature review very few articles have been published on 2-Isopropylphenyl methylcarbamate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1-Methylethyl)phenol methylcarbamate	ChEBI
2-(1-Methylethyl)phenyl methylcarbamate	ChEBI
N-Methyl-2-isopropylphenylcarbam	ChEBI
O-Cumenyl methylcarbamate	ChEBI
O-Cumenyl N-methylcarbamate	ChEBI
O-Isopropylphenol methylcarbamate	ChEBI
O-Isopropylphenyl methylcarbamate	ChEBI
O-Isopropylphenyl N-methylcarbamate	ChEBI
2-(1-Methylethyl)phenol methylcarbamic acid	Generator
2-(1-Methylethyl)phenyl methylcarbamic acid	Generator
O-Cumenyl methylcarbamic acid	Generator
O-Cumenyl N-methylcarbamic acid	Generator
O-Isopropylphenol methylcarbamic acid	Generator
O-Isopropylphenyl methylcarbamic acid	Generator
O-Isopropylphenyl N-methylcarbamic acid	Generator
2-Isopropylphenyl methylcarbamic acid	Generator
2-(1-Methylethyl)phenyl methylcarbamate, 9ci	HMDB
2-(Propan-2-yl)phenyl methylcarbamate	HMDB
2-Isopropylphenyl N-methylcarbamate	HMDB
Carbamic acid, methyl-, 2-(1-methylethyl)phenyl ester	HMDB
Carbamic acid, methyl-, O-cumenyl ester	HMDB
Carbamic acid, methyl-, O-isopropylphenyl ester	HMDB
Cumenyl N-methylcarbamate	HMDB
Etrofolan	HMDB
Etrolan	HMDB
Hytox	HMDB
Isoprocarb, bsi, iso	HMDB
Isopropyl phenylmethyl carbamate	HMDB
Isopropylphenol methylcarbamate	HMDB
Methylcarbamic acid, O-cumenyl ester	HMDB
MIPC, jmaf	HMDB
Mipcin	HMDB
Mipsin	HMDB
Phenol, 2-(1-methylethyl)-, 1-(N-methylcarbamate)	HMDB
Phenol, 2-(1-methylethyl)-, methylcarbamate	HMDB
Phenyl-2-(1-methylethyl)methylcarbamate	HMDB
MIPC	HMDB
2-Isopropylphenyl methylcarbamate	ChEBI

Chemical Formula

C₁₁H₁₅NO₂

Average Molecular Weight

193.2423

Monoisotopic Molecular Weight

193.110278729

IUPAC Name

N-methyl-1-[2-(propan-2-yl)phenoxy]methanimidic acid

Traditional Name

1-2-isopropylphenoxy-N-methylmethanimidic acid

CAS Registry Number

2631-40-5

SMILES

CN=C(O)OC1=CC=CC=C1C(C)C

InChI Identifier

InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)

InChI Key

QBSJMKIUCUGGNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Cumenes

Direct Parent

Cumenes

Alternative Parents

Substituents

Phenylpropane
Cumene
Phenoxy compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbamate ester (CHEBI:38505 )
Carbamate insecticides (C18418 )

Ontology

Ingestion

Source:

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Environmental role:

Environmental contaminant

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	88 - 93°C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.4 mg/mL at 25°C	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.93	ALOGPS
logP	3.21	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	2.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.48 m³·mol⁻¹	ChemAxon
Polarizability	20.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-00di-4900000000-9d53647b287b561a19d7	2014-09-20	View Spectrum
GC-MS	Isoprocarb, non-derivatized, GC-MS Spectrum	splash10-00di-4900000000-1dacd913ecac09438433	Spectrum
GC-MS	Isoprocarb, non-derivatized, GC-MS Spectrum	splash10-00di-4900000000-1dacd913ecac09438433	Spectrum
Predicted GC-MS	Isoprocarb, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-053i-3900000000-1b743530c1e2545eb506	Spectrum
Predicted GC-MS	Isoprocarb, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0079-8930000000-f72687d627daa716f2fe	Spectrum
Predicted GC-MS	Isoprocarb, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isoprocarb, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-052b-9400000000-17fce78c935b944f08f4	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-0002-9100000000-597b2a5817b85775d3e9	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-0002-9100000000-eab4986a83d98c33ead7	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0ue9-0900000000-021b334ef8e4ef37d2fa	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0ue9-0900000000-5f18160355a18f5d267b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0900000000-5e797859ecbc9b748477	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0900000000-612d8c623f2183411bd8	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0udi-0900000000-7a576ce9448f4635c6ee	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0gdl-0900000000-67076bb8a32722c1581c	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-3900000000-65ea5f7b4ef11453200c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-6900000000-c16ed3ee74bfb27c0182	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9500000000-f1f3811fd03d582003dc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-7900000000-fee3dec29006039bef23	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-7900000000-c9e2381d19e62749fc8e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-9600000000-aa03c1810b479c1c91f1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-dfe56706d16703c128d3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-5900000000-f56efb0e3f7a1e168d15	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-5900000000-98adcbaf2ca7f74b59c9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9800000000-5264f45780c84b4cab4a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05tr-2900000000-5d1a93ddca47bb028dc7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01b9-9500000000-bb7ff30be5ecb234d585	2021-09-23	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.40 MHz, CDCl₃, experimental)		Spectrum

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0031797

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008470

KNApSAcK ID

Not Available

Chemspider ID

16564

KEGG Compound ID

C18418

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17517

PDB ID

Not Available

ChEBI ID

38505

References

General References

Moulins JR, Blais M, Montsion K, Tully J, Mohan W, Gagnon M, McRitchie T, Kwong K, Snider N, Blais DR: Multiresidue Method of Analysis of Pesticides in Medical Cannabis. J AOAC Int. 2018 Nov 1;101(6):1948-1960. doi: 10.5740/jaoacint.17-0495. Epub 2018 May 29. [PubMed:29843862 ]

Showing Compound Card for Isoprocarb (CDB006240)

Structure for CDB006240 (Isoprocarb)