Grundinformationen
- Standard-SMILES
COC(=O)CC(C)C- InChIKey
OQAGVSWESNCJJT-UHFFFAOYSA-N- Summenformel
- C6H12O2
- Durchschnittliche Molmasse
- 116,16 g/mol
- Monoisotopische Masse
- 116,08372962
Überblick
Methyl isovalerate appears as a colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air. May be slightly toxic by ingestion and inhalation. Used to make other chemicals.
Namen und Bezeichner
- Bevorzugter Name
- Methyl isovalerate
- IUPAC
- methyl 3-methylbutanoate
- Lokaler Name
- Methylisovalerat
- Englischer Name
- Methyl isovalerate
- Summenformel
- C6H12O2
- Molmasse
- 116.16
Namen und Synonyme
Methyl isovalerateMethyl 3-methylbutanoate556-24-1Butanoic acid, 3-methyl-, methyl esterFEMA No. 2753Methyl isovalerate (natural)EINECS 209-117-3Methyl iso-valerateisopentanoic acid methyl esterBRN 1699922UNII-QPS4788198QPS4788198
Weitere Namen anzeigen
METHYL ISOPENTANOATEMethylIsovalerate>Methylisovalerate,98%methyl3-methylbutyrateMETHYL ISO VALERIANATEIsovaleric acid methylmethyl3-methylbutanoate
METHYL ISOVALERATE [MI]DTXSID5060300METHYL ISOVALERATE [FCC]FEMA 2753METHYL ISOVALERATE [FHFI]4-02-00-00897 (Beilstein Handbook Reference)UN 2400RefChem:157910
Datenbank-Bezeichner
- CAS
556-24-1- PubChem CID
- 11160
- DTXSID
DTXSID5060300- ChEBI
CHEBI:89832- UNII
- QPS4788198
- EC Number
- 209-117-3
- Nikkaji
- J47.113E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 76,6
Experimentelle und physikochemische Eigenschaften
Chemical ClassesFlammable agents - 3rd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Methyl isovalerate) -> IFRA transparency List
LogP
1.82
1.82
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.852-0.857
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, most fixed oils; insoluble water
(in ethanol)
Boiling Point
114.00 to 115.00 °C. @ 760.00 mm Hg
115-117 °C
Refractive Index1.413-1.416
Physical Description
Methyl isovalerate appears as a colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air. May be slightly toxic by ingestion and inhalation. Used to make other chemicals.
colourless liquid/herbaceous, fruity odour
Physikochemische Eigenschaften
- Schmelzpunkt
- -91 °C · -91°C (estimate)
- Siedepunkt
- 114 · 114-115 °C (lit.)
- Dichte
- 0.881 g/mL · 0.881 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.393(lit.)
- FEMA
- 2753 · 2753 | METHYL ISOVALERATE
- Flammpunkt
- 58 °F · 58 °F
- Löslichkeit
- soluble in Chloroform, Ethyl Acetate
- Farbe
- Colorless to Almost colorless
- Wichte
- 0.88 · 0.88
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. strong apple fruity pineapple
- Geruchsart
- fruity
- Odor Threshold
- 0.0022 ppm · 0.0022ppm
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- insoluble
- Merck
- 14 · 14,6093
- JECFA Number
- 195 · 195
- BRN
- 1699922 · 1699922
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
- InChIKey
- OQAGVSWESNCJJT-UHFFFAOYSA-N
- SMILES
- COC(=O)CC(C)C
- LogP
- 1.59 · 1.59
- CAS Datenbank
- 556 · 556-24-1(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · Butanoic acid, 3-methyl-, methyl ester(556-24-1)
- EPA chemische Informationen
- 3 · Butanoic acid, 3-methyl-, methyl ester (556-24-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H226 (95.5%): 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)
Aggregated GHS information provided per 1646 reports by companies from 5 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, methyl ester
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 3-methyl-, methyl 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 - Butanoic acid, 3-methyl-, methyl ester: Environment tier I assessment
DOT LabelFlammable Liquid
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.
DOT ID and Guide2400 130
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity Profile
METHYL ISOVALERATE 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.
DOT Hazard Classification
Methyl isovalerate
UN2400
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG II: the degree of danger presented by the material is medium
Air and Water ReactionsHighly flammable. Insoluble in water.
Hazard Classes and Categories
Flam. Liq. 3 (95.5%)
Flammable agents - 3rd degree
Sicherheit und Schutzausrüstung
Fire FightingExcerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
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:
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)]:
Isolation and Evacuation
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Immediate precautionary measure
Personal Protective Equipment (PPE)Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Emergency Response Planning GuidelinesCAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient.
Sicherheitsdaten
- F
- 13
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2400
- hs_code
- 29159000
- RTECS-Nr.
- NY1510000
- risk_code
- 11
- hazard_code
- F
- safety_code
- 16
- hazard_class
- 3
- packing_group
- II
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Flam. Liq. 2
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 3-methyl-, methyl ester: ACTIVE
Anwendungen
BeschreibungMethyl isovalerate has a strong, pungent, apple-like odor and a bitter flavor. It may be prepared by esterification of isovaleric acid with methyl alcohol at the boil in the presence of concentrated H2SON4.
OccurrenceReported found in the juice of a few varieties of Florida oranges, pineapple, apple, banana, bilberry, blueberry, strawberry, melon, peas, peppermint oil, pepper, blue, Gruyere and parmesan cheese, coffee, honey, olive, mushroom, jackfruit, cherimoya, sage, custard apple, nectarine, lamb’s lettuce and cape gooseberry
Darstellung
synthetischeBy esterification of isovaleric acid with methyl alcohol at the boil in the presence of concentrated H2SO4.
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