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Butyl propionate

HCID 11529
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Basic information

CAS
590-01-2
Standard SMILES
CCCCOC(=O)CC
InChIKey
BTMVHUNTONAYDX-UHFFFAOYSA-N
Molecular formula
C7H14O2
Average molar mass
130.18 g/mol
Monoisotopic mass
130.09937969

Overview

N-butyl proprionate appears as a water-white liquid with an apple-like odor. Less dense than water. Flash point 90 °F. May irritate skin and eyes. Used to make perfumes and flavorings.

Names & identifiers

Preferred name
Butyl propionate
IUPAC
butyl propanoate
English name
Butyl propanoate
Molecular formula
C7H14O2
Molecular weight
130.18486

Names & synonyms

Butyl propionate590-01-2Butyl propanoateN-BUTYL PROPIONATEPropanoic acid, butyl esterPropionic Acid Butyl EsterButyl propionate (natural)n-Butyl n-propionateDTXSID5027223n-butylpropionateUNII-2NXC4AK99EEINECS 209-669-5
Show more names
UN1914Butyl ester of propanoic acidBRN 1700932AI3-24352NSC-8449DTXCID907223BUTYL PROPIONATE [FHFI]N-BUTYL PROPIONATE [MI]

Database identifiers

CAS
590-01-2
PubChem CID
11529
DTXSID
DTXSID5027223
ChEMBL
CHEMBL3561586
ChEBI
CHEBI:89831
UNII
2NXC4AK99E
EC Number
209-669-5
Nikkaji
J45.634I

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
5
Heavy atoms
9
Formal charge
0
Complexity
79

Experimental & physicochemical properties

Chemical ClassesFlammable agents - 3rd degree
SolventsSolvents -> Esters (<C12)
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Butyl propionate) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 4 items

0.8754 (USCG, 1999) - Less dense than water; will float

Relative density (water = 1): 0.9

0.868-0.8825

0.893 @ 0°C

Flavoring AgentsEU Flavoring substances
Solubility · 4 items

1.5 mg/mL at 20 °C

Solubility in water: poor

miscible with alcohol, ether; slightly soluble in water

(in ethanol)

Flash Point · 2 items

101 °F (USCG, 1999)

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 · 6 items

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

This chemical does not meet GHS hazard criteria for 0.5% (11 of 2081) of reports.

Warning

H226 (99.5%): Flammable liquid and vapor [Warning Flammable liquids]

Hazard information

Regulatory Information · 5 items

Chemical: Propanoic acid, butyl ester

Propanoic acid, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, butyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: Butyl propionate (EC: 209-669-5)

Propanoic acid, butyl ester: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Other Safety InformationIMAP assessments - Propanoic acid, butyl ester: Human health tier I assessment
DOT LabelFlammable Liquid
Fire Hazards · 3 items

Special Hazards of Combustion Products: Irritating and toxic gases, such as carbon dioxide and carbon monoxide, may be produced in fire. (USCG, 1999)

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Flammable. Above 32 °C explosive vapour/air mixtures may be formed.

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Uses · 2 items

Used to make perfumes and flavorings; [CAMEO] Naturally occurring in fruits; Used for high solid coatings in automotive finishes, appliance coatings, enamels, lacquers, and printing inks, as a solvent for adhesives and nitrocellulose, and in polymerization reactions for acrylic resins; [EPA ChAMP: Submission] Used as a flavoring agent; [FDA]

Painting (Solvents) [Category: Paint]

U.S. Production2023: 5,500,000 - <7,000,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesSolvent
Use Classification · 3 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2 items

All Other Basic Organic Chemical Manufacturing

Propanoic acid, butyl ester: ACTIVE

Additional notes

DefinitionChEBI: Butyl propionate is a propanoate ester of butan-1-ol. It has a role as a plant metabolite, a human metabolite, an insect attractant and a flavouring agent. It is functionally related to a butan-1-ol.

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes

32 °C

Boiling Point · 5 items

296.2 °F at 760 mmHg (USCG, 1999)

145.00 °C. @ 756.00 mm Hg

146 °C

145-146 °C

145.4 °C @760 [mm Hg]

Melting Point · 4 items

-128 °F (USCG, 1999)

-89 °C

-90 °C

-89.6 °C

Vapor DensityRelative vapor density (air = 1): 4.5

Physicochemical properties

Symbol(GHS)
2 · GHS02
Signal word
Warning
Hazard statements
226 · H226
Precautionary statements
210 · P210-P233-P240-P241-P242-P243
Health Hazards · 2 items

Contact will cause eye and skin irritation. Vapor exposure may cause eye and respiratory tract irritation. (USCG, 1999)

· May cause toxic effects if inhaled or absorbed through skin.

Hazards Summary · 1 item

No listed effects of short-term or long-term exposure; [ICSC] A skin and eye irritant; [CHRIS] Not a skin sensitizer in guinea pig maximization test; No developmental toxicity observed in rats in the presence of maternal toxicity; No effects to reproductive organs observed in 13-week inhalation study of rats; No changes observed in neurobehavioral functional observation battery (FOB) following repeated inhalation exposures in rats; No evidence of mutagenicity; [EPA ChAMP: Submission] Safe when used as a flavoring agent in food; [JECFA] An irritant that may cause serious eye injury; [Sigma-Aldrich MSDS]

DOT ID and Guide1914 130
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
EC ClassificationR: 10; S: (2); Note: C
UN ClassificationUN Hazard Class: 3; UN Pack Group: III
Reactivity AlertsHighly Flammable
Reactivity Profile · 1 item

N-BUTYL PROPIONATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.

Safety & protection

Fire Fighting · 2 items

Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:

Use powder, AFFF, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 items

Fresh air, rest. Refer for medical attention.

Remove contaminated clothes. Rinse skin with plenty of water or shower.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Do NOT induce vomiting. Refer for medical attention .

Accidental Release Measures · 2 items

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2 items

Get medical attention.

General First Aid:

Safe StorageFireproof. Separated from strong oxidants.
Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire Spill ResponseExcerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Spillage DisposalCollect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.
Isolation and Evacuation · 2 items

Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:

Immediate precautionary measure

Eye PreventionWear safety spectacles.
Fire PreventionNO open flames, NO sparks and NO smoking. Above 32 °C use a closed system, ventilation and explosion-proof electrical equipment.
Inhalation RiskA harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C; on spraying, however, much faster.

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesThe substance can be absorbed into the body by inhalation.
Signs and SymptomsAbdominal pain. Nausea.
ICSC Environmental DataEnvironmental effects from the substance have not been investigated adequately.
Toxicity DataLC50 (rat) > 4,000 ppm

Safety data

Signal word
Warning
Symbol(GHS)
GHS02
Hazard statements
H226
Precautionary statements
P210-P233-P240-P241-P242-P243