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Pentylformiat

Pentyl formate

HCID 12529
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Grundinformationen

CAS
638-49-3
Standard-SMILES
CCCCCOC=O
InChIKey
DIQMPQMYFZXDAX-UHFFFAOYSA-N
Summenformel
C6H12O2
Durchschnittliche Molmasse
116,16 g/mol
Monoisotopische Masse
116,08372962

Namen und Bezeichner

Bevorzugter Name
Pentyl formate
IUPAC
pentyl formate
Lokaler Name
Pentylformiat
Englischer Name
AMYL FORMATE
Summenformel
C6H12O2
Molmasse
116.16

Namen und Synonyme

Pentyl formateAmyl formate638-49-3Formic acid, pentyl estern-Amyl formateN-PENTYL FORMATEn-Pentyl methanoateAmyl methanoatePentyl methanoatem-Pentyl formateFEMA No. 2068Formic Acid n-Amyl Ester
Weitere Namen anzeigen
FEMA 2068AmylformiatamylformatesPentylformiatAmylFormate>1-pentylformate
MFCD00040440NSC-72023P46O2510D8Formic Acid Amyl Esterformic acid pentyl esterEINECS 211-340-6NSC 72023BRN 1743363

Datenbank-Bezeichner

CAS
638-49-3
PubChem CID
12529
DTXSID
DTXSID2047698
ChEBI
CHEBI:173428
UNII
P46O2510D8
EC Number
211-340-6
Nikkaji
J6.926D

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,9
Polarare Oberfläche (TPSA)
26,3 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
5
Schwere Atome
8
Formalladung
0
Komplexität
52

Experimentelle und physikochemische Eigenschaften

Density0.881-0.887
Solubility · 2 Einträge

miscible with alcohol, ether, most organic solvents

(in ethanol)

Flash Point79 °F (NFPA, 2010)
Boiling Point · 2 Einträge

130.00 to 131.00 °C. @ 760.00 mm Hg

128-130 °C

Melting Point-73.5 °C
Refractive Index1.396-1.402
Physical Description · 4 Einträge

N-amyl formate appears as a clear colorless liquid with a plum-like odor. Less dense than water and insoluble in water. Vapors are heavier than air.

Clear colorless liquid with an odor like plums; [CAMEO]

Liquid

colourless to pale yellow liquid with a fruit-like odour

Kovats Retention Index · 3 Einträge

810;810;812;810;810;810;810;772;810;772

827;825;826;784;787;797;765;781;787;795;797;827

1187

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H226: Flammable liquid and vapor [Warning Flammable liquids];H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Danger

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Formic acid, pentyl ester

Status: Cease Manufacture Update: 05-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19992

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 - Formic acid, pentyl ester: Human health tier I assessment;IMAP assessments - Formic acid, pentyl ester: Environment tier I assessment
DOT LabelFlammable Liquid
Fire Hazards · 1 Eintrag

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids will float on water. (ERG, 2024)

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm;Extracellular

Verwendung und Herstellung

UsesUsed as a flavoring agent; [FDA]
Use Classification · 3 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationFormic acid, pentyl ester: ACTIVE

Anwendungen

OccurrenceIdentified in apple, strawberry, tomato, fried cured pork, cognac, honey and Pyrus malus

VerwendenSolvent for cellulose esters, resins; solvent mixtures; films and coatings; perfume for leather; flavoring.

Darstellung

synthetischeFrom n-amyl alcohol and formic acid in the presence of H2SO4

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

KohlenmonoxidPentan-1-ol

Nachgelagerte Produkte

PentylcinnamatPentyl-4-hydroxybenzoatPentyloctanoat

Zugehörige Reaktionen

1
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 2225044
HRID 2225044als Produktuspto-grants-2008_05

Notizen zur Verbindung

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Physikochemische Eigenschaften

Schmelzpunkt
-73.5 ℃ · -73.5℃
Siedepunkt
132 °C · 132 °C (lit.)
Dichte
0.884 g/mL · 0.884 g/mL at 25 °C (lit.)
Dampfdruck
70 hPa · 70 hPa (50 °C)
FEMA
2068 · 2068 | AMYL FORMATE
Brechungsindex
20 · n20/D 1.399(lit.)
Flammpunkt
83 °F · 83 °F
storage temp.
30 °C · Store below +30°C.
Aggregatzustand
clear liquid
Farbe
Colorless to Almost colorless
Geruch (Odor)
10 % · at 10.00 % in dipropylene glycol. powerful ethereal fruity unrip banana green earthy
Geruchsart
fruity
Explosionsgrenze
1.7 · 1.7-10%(V)
Wasserlöslichkeit
2.904 g/L · 2.904g/L(22 ºC)
JECFA Number
119 · 119
Henry's Law Constant
1.7 · 1.7×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
Dielectric constant
6.5 · 6.5(20℃)
Kosmetik-Inhaltsstoffe Funktionen
PERFUMING
InChI
1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3
InChIKey
DIQMPQMYFZXDAX-UHFFFAOYSA-N
SMILES
O(CCCCC)C=O
LogP
2.786 at · 2.786 at 25℃
CAS Datenbank
638 · 638-49-3(CAS DataBase Reference)
EPA chemische Informationen
Formic acid, pentyl ester (638-49-3)
Health Hazards · 1 Eintrag

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or asphyxiation, especially when in closed or confined areas. Runoff from fire control or dilution water may cause environmental contamination. (ERG, 2024)

Hazards SummaryA mild skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] An irritant; Targets the CNS, lungs, and kidney; [Sigma-Aldrich MSDS] See Ethyl formate.
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity Profile · 1 Eintrag

N-AMYL FORMATE 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.

Air and Water ReactionsHighly flammable. Insoluble in water.
Hazard Classes and Categories · 5 Einträge

Flam. Liq. 2 (15.6%);Flam. Liq. 3 (84.4%);Eye Irrit. 2 (100%);STOT SE 3 (100%)

Flammable liquid - category 3;Eye irritation - category 2;Specific target organ toxicity (single exposure) - category 3

Flammable liquids - Category 3

Flammable agents - 3rd degree

Flam. Liq. 3;STOT SE 3;Eye Irrit. 2

Sicherheit und Schutzausrüstung

Fire Fighting · 1 Eintrag

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;CAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient.;SMALL FIRE: Dry chemical, CO2, water spray or alcohol-resistant foam. Do not use dry chemical extinguishers to control fires involving nitromethane (UN1261) or nitroethane (UN2842).;LARGE FIRE: Water spray, fog or alcohol-resistant foam. Avoid aiming straight or solid streams directly onto the product. If it can be done safely, move undamaged containers away from the area around the fire.;FIRE INVOLVING TANKS, RAIL TANK CARS OR HIGHWAY TANKS: Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks in direct contact with flames. For massive fire, use unmanned master stream devices or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2024)

First Aid · 1 Eintrag

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;Refer to the "General First Aid" section. Specific First Aid: Wash skin with soap and water. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. (ERG, 2024)

Nonfire Spill Response · 1 Eintrag

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor-suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean, non-sparking tools to collect absorbed material.;LARGE SPILL: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor, but may not prevent ignition in closed spaces. (ERG, 2024)

Isolation and Evacuation · 1 Eintrag

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area for at least 50 meters (150 feet) in all directions.;LARGE SPILL: Consider initial downwind evacuation for at least 300 meters (1000 feet).;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

Personal Protective Equipment (PPE) · 1 Eintrag

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing provides thermal protection but only limited chemical protection. (ERG, 2024)

Toxikologische Informationen

Adverse EffectsNeurotoxin - Acute solvent syndrome

Regulatorische Informationen

Regulatory Information · 3 Einträge

Chemical: Formic acid, pentyl ester

Status: Cease Manufacture Update: 05-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19992

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.)

Sicherheitsdaten

wgk
2
tsca
TSCA listed
ridadr
UN 1109 3/PG 3
hs_code
2915 13 00
RTECS-Nr.
LQ9370000
risk_code
10-36/37
Toxizität
LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
hazard_code
Xi
safety_code
24
hazard_class
3.2
packing_group
III
Speicherklasse
3 - Flammable liquids
Hazard Classifications
Eye Irrit. 2Flam. Liq. 3STOT SE 3
3H-Imidazo[4,5-c]pyridine,3-ethyl-(9CI)