HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

Isobutyl anthranilate

HCID 24515
New noteNew reactionRequest quotes
Print preview
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
7779-77-3
Standard SMILES
CC(C)COC(=O)c1ccccc1N
InChIKey
ILCLJQFCMRCPNM-UHFFFAOYSA-N
Molecular formula
C11H15NO2
Average molar mass
193.24 g/mol
Monoisotopic mass
193.11027872

Overview

Isobutyl anthranilate is a brown liquid. Insoluble in water. (NTP, 1992)

Names & identifiers

Preferred name
Isobutyl anthranilate
IUPAC
2-methylpropyl 2-aminobenzoate
English name
Isobutyl anthranilate
Molecular formula
C11H15NO2
Molecular weight
193.24

Names & synonyms

ISOBUTYL ANTHRANILATEIsobutyl 2-aminobenzoate2-Methylpropyl 2-aminobenzoateIsobutyl O-aminobenzoateAnthranilic acid, isobutyl esterFEMA No. 2182Benzoic acid, 2-amino-, 2-methylpropyl esterCCRIS 6251EINECS 231-938-0UNII-42VU4JGT9042VU4JGT90iso-butyl anthranilate
Show more names
FEMA 2182Anthranilic acid isobutylisobutylb10361anthranilateIsobutyl anthranilate USP/EP/BPo-Aminobenzoic acid isobutyl ester2-amino-benzoicaci2-methylpropylesterBenzoicacid,2-amino-,2-methylpropylester
AI3-03443DTXSID8025460ISOBUTYL ANTHRANILATE [FHFI]RefChem:149076DTXCID1054602-AMINOBENZOIC ACID, 2-METHYLPROPYL ESTER231-938-0ILCLJQFCMRCPNM-UHFFFAOYSA-N

Database identifiers

CAS
7779-77-3
PubChem CID
24515
DTXSID
DTXSID8025460
ChEMBL
CHEMBL2263136
ChEBI
CHEBI:179249
UNII
42VU4JGT90
EC Number
231-938-0
Nikkaji
J47.853I

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
52.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
14
Formal charge
0
Complexity
192

Experimental & physicochemical properties

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.057-1.063
Flavoring AgentsEU Flavoring substances
Solubility · 3 items

Insoluble (NTP, 1992)

Insoluble in water; Soluble in oils

Soluble (in ethanol)

Boiling Point · 3 items

313 to 315 °F at 13.5 mmHg (NTP, 1992)

118.00 to 122.00 °C. @ 3.00 mm Hg

169-170 °C (13.5 mm Hg)

Refractive Index1.534-1.540
Physical Description · 2 items

Isobutyl anthranilate is a brown liquid. Insoluble in water. (NTP, 1992)

Colourless to pale yellow liquid; Faint orange blossom-like aroma

Physicochemical properties

Boiling point

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 98.9% (89 of 90) of all reports.

Not Classified

Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: Benzoic acid, 2-amino-, 2-methylpropyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Benzoic acid, 2-amino-, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzoic acid, 2-amino-, 2-methylpropyl ester: Human health tier I assessment
Fire HazardsFlash point data for this compound are not available. It is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits toxic fumes. (NTP, 1992)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity ProfileISOBUTYL ANTHRANILATE hydrolyzes under acidic or basic conditions. (NTP, 1992)
Air and Water ReactionsThis compound is sensitive to air and light. Insoluble in water.
Hazard Classes and CategoriesNot Classified

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

Use Classification · 3 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzoic acid, 2-amino-, 2-methylpropyl ester: INACTIVE

Applications

DescriptionIsobutyl anthranilate has a faint, orange flowers odor. Prepared by heating the anhydride of N-carboxyl anthranilic acid with sodium isobutoxide and subsequently hydrolyzing the reaction product.

General DescriptionBrown liquid. Insoluble in water.

Upstream & downstream products

Upstream raw materials

Isatoic Anhydride2-Methyl-1-propanolAnthranilic acid

Additional notes

DefinitionChEBI: 2-Methylpropyl 2-aminobenzoate is a benzoate ester.

Related reactions

1 records
New reaction record
HRID 2163563 reaction equation
HRID 2163563As productuspto-grants-1979_01

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes
118 °C · 118 °C
Density
1 · 1,06 g/cm3
FEMA
2182 · 2182 | ISOBUTYL ANTHRANILATE
FLAVIS Number
9.718 · 09.718 | Isobutyl anthranilate
pka
2.1 · 2.10±0.10(Predicted)
Odor
100 % · at 100.00 %. grape sweet fruity floral berry
Odor Type
fruity
JECFA Number
1537 · 1537
Stability
Stable, but air and light sensitive. Combustible. Hydrolyses under acidic or basic conditions.
LogP
3.45 · 3.45
CAS DataBase Reference
7779 · 7779-77-3(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS)
ISOBUTYL ANTHRANILATE
FDA 21 CFR
172.515 · 172.515
FDA UNII
42 VU4JGT90 · 42VU4JGT90
NIST Chemistry Reference
2 · Benzoic acid, 2-amino-, 2-methylpropyl ester(7779-77-3)
EPA Substance Registry System
Isobutyl anthranilate (7779-77-3)
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
335 · H335-H319-H315
Precautionary statements
264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes
Xi
TSCA
TSCA listed
HazardClass
IRRITANT

Safety & protection

Fire Fighting · 1 item

This compound is not very flammable but any fire involving this compound may produce dangerous vapors. You should evacuate the area. All firefighters should wear full-body protective clothing and use self-contained breathing apparatuses. You should extinguish any fires involving this chemical with a dry chemical, carbon dioxide, foam, or halon extinguisher. (NTP, 1992)

First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Safety data

tsca
TSCA listed
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
hazard_class
IRRITANT
Hazard statements
H335-H319-H315
Precautionary statements
P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362