Basic information
- CAS
97-96-1- Standard SMILES
CCC(C=O)CC- InChIKey
UNNGUFMVYQJGTD-UHFFFAOYSA-N- Molecular formula
- C6H12O
- Average molar mass
- 100.16 g/mol
- Monoisotopic mass
- 100.088815
Overview
2-ethylbutyraldehyde appears as a clear colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air.
Names & identifiers
- Preferred name
- 2-Ethylbutyraldehyde
- IUPAC
- 2-ethylbutanal
- English name
- 2-Ethylbutyraldehyde
- Molecular formula
- C6H12O
- Molecular weight
- 100.16
Names & synonyms
Show more names
Database identifiers
- CAS
97-96-1- PubChem CID
- 7359
- DTXSID
DTXSID3049380- ChEMBL
CHEMBL273782- ChEBI
CHEBI:173345- UNII
- 676JY5569P
- EC Number
- 202-623-5
- Nikkaji
- J35.112A
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 46.1
Experimental & physicochemical properties
Solubility
miscible with alcohol, ether; soluble in water 1 ml in 50 ml
(in ethanol)
Boiling Point
116.00 to 117.00 °C. @ 760.00 mm Hg
117 °C
Physical Description
2-ethylbutyraldehyde appears as a clear colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air.
Liquid
Liquid
colourless, mobile liquid with a pungent odour
Physicochemical properties
- Melting point
- -89 °C · -89°C
- Boiling point
- 117 °C · 117 °C(lit.)
- Density
- 0.814 g/mL · 0.814 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.402(lit.)
- FEMA
- 2426 · 2426 | 2-ETHYLBUTYRALDEHYDE
- FLAVIS Number
- 5.007 · 05.007 | 2-Ethylbutanal
- Flash point
- 70 °F · 70 °F
- storage temp.
- Flammables area
- form
- clear liquid
- color
- Colorless to Light yellow
- Odor
- 10 % · at 10.00 % in dipropylene glycol. sweet green ethereal fruity cocoa
- Odor Type
- green
- Water Solubility
- Soluble in ether and alcohols. Slightly soluble in water.
- Sensitive
- Air Sensitive
- JECFA Number
- 256 · 256
- BRN
- 1209330 · 1209330
- Henry's Law Constant
- 4 · 4.0×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- Stability
- Stability Stable, but air sensitive. Flammable. Readily forms explosive mixtures with air. Incompatible with strong bases, strong reducing agents, oxidizing agents.
- InChI
- 1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
- InChIKey
- UNNGUFMVYQJGTD-UHFFFAOYSA-N
- SMILES
- CCC(CC)C=O
- LogP
- 1.73 · 1.73
- CAS DataBase Reference
- 97 · 97-96-1(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 2 · 2-ETHYLBUTYRALDEHYDE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 676 JY5569P · 676JY5569P
- EPA Substance Registry System
- 2 · Butanal, 2-ethyl- (97-96-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 303 · H303+H313-H315-H319-H225
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P312-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xi
- Risk Statements
- 11 · 11-36/37/38
- Safety Statements
- 16 · 16-26-36
- RIDADR
- 1178 · UN 1178
- WGK Germany
- 1 · 1
- RTECS
- 2625000 · ES2625000
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29121900 · 29121900
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (13.2%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1495 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Butanal, 2-ethyl-
Butanal, 2-ethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanal, 2-ethyl- 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)
Butanal, 2-ethyl-: 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.)
Fire Hazards
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
· May cause toxic effects if inhaled or absorbed through skin.
Reactivity Profile
2-ETHYLBUTYRALDEHYDE is an aldehyde. Aldehydes are frequently involved in self-condensation or polymerization reactions. These reactions are exothermic; they are often catalyzed by acid. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction). The addition of stabilizers (antioxidants) to shipments of aldehydes retards autoxidation.
DOT Hazard Classification
2-Ethylbutyraldehyde
UN1178
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG II: the degree of danger presented by the material is medium
Peroxide Forming Chemical
2-Ethylbutanal
D*: Other compounds that may form peroxides
Bretherick's
https://cameochemicals.noaa.gov/chemical/672
Hazard Classes and Categories
Flam. Liq. 2 (13.2%)
Flammable agents - 3rd degree, Reactive agents - 1st degree
Safety & protection
Accidental Release Measures
· 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
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
General First Aid:
Isolation and Evacuation
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Immediate precautionary measure
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- ES2625000
- ridadr
- UN 1178
- hs_code
- 29121900
- risk_code
- 11-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xi
- safety_code
- 16-26-36
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H303+H313-H315-H319-H225
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P312-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
Chemistry & industry
Pharmacology
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
DescriptionEthyl butyraldehyde is a colorless liquid.Molecular weight = 100.18; Boiling point = 116.8℃;Freezing/Melting point = - 89℃; Flash point = 21℃ (oc).Explosive limits: LEL = 1.2%; UEL = 7.7%. HazardIdentification (based on NFPA-704 M Rating System):Health 2, Flammability 3, Reactivity 1. Insoluble in water.
OccurrenceReported found in melon, French fried potato, wheaten bread, scallops, citrus fruits, white bread and maize.
Uses2-Ethylbutyraldehyde has been used in the preparation of aldoximes using aqueous hydroxylamine.
UsesOrganic synthesis, pharmaceuticals, rubber accelerators, synthetic resins.
General DescriptionA clear colorless liquid. Flash point 70°F. Less dense than water and insoluble in water. Vapors heavier than air.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers97 total
Additional notes
DefinitionChEBI: 2-Ethylbutanal is an organooxygen compound.
Related reactions
Compound notes
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