Propyl Acetate

HCID 7997CAS 109-60-4

基本情報

標準SMILES
CCCOC(C)=O
InChIKey
YKYONYBAUNKHLG-UHFFFAOYSA-N
分子式
C5H10O2
平均分子量
102.13 g/mol
単同位体質量
102.06807956

概要

N-propyl acetate appears as a clear colorless liquid with a pleasant odor. Flash point 58 °F. Less dense than water, Vapors are heavier than air.

名称と識別子

優先名称
Propyl Acetate
IUPAC
propyl acetate
英語名
Propyl acetate
分子式
C5H10O2
分子量
102.1317

名称と別名

Propyl acetate109-60-4N-PROPYL ACETATEAcetic acid, propyl esterPropyl ethanoate1-Acetoxypropane1-Propyl acetateOctan propyluAcetic acid n-propyl esterPropylacetateAcetate de propyle normalFEMA No. 2925
名称をさらに表示
Propylester kyseliny octoveDTXSID60219014AWM8C91G6NSC-72025DTXCID301901CHEBI:40116n-Propyl ester of acetic acidRefChem:6172

データベース識別子

CAS
109-60-4
PubChem CID
7997
DTXSID
DTXSID6021901
ChEMBL
CHEMBL44857
ChEBI
CHEBI:40116
UNII
4AWM8C91G6
EC Number
203-686-1
Nikkaji
J2.877K

物性

構造計算による物性

XLogP
1.2
極性表面積
26.3 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
3
重原子数
7

実験および物理化学的性質

Chemical Classes · 2 件

Flammable agents - 3rd degree

Volatile Organic Compound (VOC)

DrugsPharmaceuticals -> Listed in ZINC15
SolventsSolvents -> Esters (<C12)
Cosmetics · 2 件

Cosmetic ingredients (Propyl Acetate) -> CIR (Cosmetic Ingredient Review)

Solvent

SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Propyl acetate) -> IFRA transparency List

物理化学的性質

融点
-93 °C · -93 °C
沸点
101.5 °C · 101.5 °C
比重(密度)
0.836 g/cm3 · 0.836 g/cm3

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

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)

This chemical does not meet GHS hazard criteria for 0.4% (11 of 3068) of reports.

Danger

H225 (99.2%): Highly Flammable liquid and vapor [Danger Flammable liquids]

危険有害性情報

Regulatory Information · 6 件

Chemical: Acetic acid, propyl ester

Regulation (EC) No 1831/2003 (amended)

Acetic acid, propyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, propyl 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)

Status: Active Update: 17-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14329

Acetic acid, propyl ester: HSNO Approval: HSR001217 Approved with controls

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 - Acetate esters (C2-C4): Human health tier II assessment
DOT LabelFlammable Liquid
Fire Hazards · 3 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

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

Highly flammable. Vapour/air mixtures are explosive.

Fire PotentialA flammable liquid and dangerous fire hazard when exposed to heat, flame, or oxidizers.
Health Hazards · 2 件

Contact with skin and eyes causes no serious injury. High vapor concentrations will be irritating and will cause nausea, vomiting, and dizziness, with final loss of consciousness. (USCG, 1999)

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

安全と保護具

Fire Fighting · 2 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

Use alcohol-resistant foam, foam, powder, carbon dioxide, fine water spray. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 件

Fresh air, rest. Refer for medical attention.

Rinse contaminated clothes (fire hazard) with plenty of water. 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. Refer for medical attention .

Accidental Release Measures · 2 件

· 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 · 3 件

Excerpt from NIOSH Pocket Guide for n-Propyl acetate:

General First Aid:

(General first aid procedures)

Safe StorageFireproof. Separated from strong oxidants, strong bases and strong acids. Store in an area without drain or sewer access.
Firefighting HazardsVapors may travel long distances to ignition source and flashback. Vapors in confined areas may explode when exposed to fire.

毒性情報

Body Burden · 1 件

n-Propyl acetate was detected in 49.4% of 387 expired air samples obtained from 54 non-smoking volunteers from Chicago, IL, at a mean concentration of 2.4 ng/L(1). n-Propyl acetate was described as a normal component of expired air(2). n-Propyl acetate was detected in 4 out of 10 expired air samples taken from 8 smoking and non-smoking male volunteers from TX, at concentrations ranging from trace to 2.0 ug/hr, averaging 1.39 ug/hr for the positive samples(3).

Target OrgansEyes, skin, respiratory system, central nervous system
Ecotoxicity Values · 5 件

LC50; Species: Chlorococcales (Green Algae Order); Conditions: freshwater, static; Concentration: 1000000 ug/L for 24 hr /formulation/

LC50; Species: Daphnia magna (Water Flea) age < or =24 hr; Conditions: freshwater, static, 20-22 °C; Concentration: 511000 ug/L for 24 hr /formulation/

LC50; Species: Pimephales promelas (fathead minnow); Concentration: 60 mg/L for 96 hr (confidence limit 56-64 mg/L) /Conditions of bioassay not specified/

EC50; Species: Pimephales promelas (fathead minnow); Concentration: 60 mg/L for 96 hr (Confidence limit 56-64 mg/L); Effect: Affected fish lost equilibrium prior to death /Conditions of bioassay not specified/

For more Ecotoxicity Values (Complete) data for N-PROPYL ACETATE (6 total), please visit the HSDB record page.

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that n-propyl acetate is expected to have very high mobility in soil(SRC). Volatilization of n-propyl acetate from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 2.18X10-4 atm-cu m/mole(3). n-Propyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 35.9 mm Hg at 25 °C(4). A 81.0% of theoretical BOD using activated sludge in the Japanese MITI test(5) suggests that biodegradation is an important environmental fate process in soil(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that n-propyl acetate is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 2.18X10-4(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 7 hours and 5.2 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 3(SRC), from its log Kow of 1.24(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). n-Propyl acetate gave a 5- and 10-day theoretical BOD of 62% and 80%, respectively, using a settled domestic wastewater seed(8). When the same inoculum was added to sea water, n-propyl acetate 5- and 10-day theoretical BOD was 50% and 70%(8), indicating biodegradation in water is important(SRC). Hydrolysis is expected to occur slowly based on hydrolysis half-lives of about 3 years, 119 days and 12 days at pH 7, 8 and 9, respectively(9).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), n-propyl acetate, which has a vapor pressure of 35.9 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase n-propyl acetate is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 4.7 days(SRC), calculated from its rate constant of 3.4X10-12 cu cm/molecule-sec at 25 °C(3). n-Propyl acetate does not contain chromophores that absorb at wavelengths >290 nm(4) and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

Food Survey Values · 1 件

n-Propyl acetate was identified, not quantified as a component of concord grape juice essence(1), as a volatile flavor component of Beaufort cheese(2), ripening bananas(3), Kogyoke apples(4) and pork(5). n-Propyl acetate was identified as a volatile component of the blended fruit of nectarines, and also in a head-space analysis of the intact fruit(6). n-Propyl acetate was detected at a concentration of 6.5 ppb in fresh grapefruit juice(7).

Adverse EffectsNeurotoxin - Acute solvent syndrome

法規制情報

FDA Requirements · 1 件

Propyl acetate is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.

安全データ

注意喚起語
危険
危険有害性情報
コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H225

化学と産業

薬理情報

Absorption, Distribution and Excretion... IT IS ABSORBED THROUGH LUNG & GI TRACT; IT IS NOT KNOWN WHETHER IT IS ABSORBED BY INTACT SKIN.
Cellular LocationsCytoplasm

用途と製造

Uses · 6 件

CIR ingredient: Propyl Acetate

Used as a solvent, flavoring agent, and chemical intermediate; [ACGIH]

Painting (Solvents) [Category: Paint]

Flavoring agents, perfumery, solvent for nitrocellulose and other cellulose derivatives, natural and synthetic resins, lacquers, plastics, organic synthesis, lab reagent

n-Propy acetate ... is a powerful solvent and is used in waxes, and insecticide formulations.

Used in alcohol-dilutable inks containing nitrocellulose as a main constituent, polyamide inks, acrylic inks.

U.S. Exports · 2 件

(1972) NEGLIGIBLE

(1984) 3.74X10+9 g

U.S. Imports(1972) NEGLIGIBLE
U.S. Production · 6 件

2023: 100,000,000 - <250,000,000 lb

(1972) 1.47X10+10 GRAMS

(1975) 1.6X10+10 GRAMS

(1984) 2.84X10+10 g

Acetic acid, propyl ester is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).

For more U.S. Production (Complete) data for N-PROPYL ACETATE (6 total), please visit the HSDB record page.

Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesSolvent

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関連反応

20 件

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