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1,2-ジアセトキシプロパン

Propylene Glycol Diacetate

HCID 12198
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
623-84-7
標準SMILES
CC(=O)OCC(C)OC(C)=O
InChIKey
MLHOXUWWKVQEJB-UHFFFAOYSA-N
分子式
C7H12O4
平均分子量
160.17 g/mol
単同位体質量
160.07355886

概要

Propyleneglycol diacetate is a dicarboxylic acid.

名称と識別子

優先名称
Propylene Glycol Diacetate
IUPAC
2-acetyloxypropyl acetate
現地名
1,2-ジアセトキシプロパン
英語名
1,2-Propyleneglycol diacetate
分子式
C7H12O4
分子量
160.17

名称と別名

Propylene glycol diacetate623-84-7Propyleneglycol diacetate1,2-PROPYLENE DIACETATE1,2-Propanediol, diacetate1-(acetyloxy)propan-2-yl acetate1,2-Propanediol, 1,2-diacetateNSC 75843DTXSID9044827HSDB 5507EINECS 210-817-6Propane-1,2-diol diacetate
名称をさらに表示
1,2-ジアセトキシプロパン1,2-プロピレングリコールジアセタートプロピレングリコールジアセタート1,2-プロパンジオールジアセタート二酢酸プロピレン二酢酸1,2-プロパンジイルプロピレングリコ-ルジアセテ-ト二酢酸1,2-プロピレングリコール1,2-プロピレングリコール ジアセタート二酢酸1,2-プロパンジオール二酢酸プロピレングリコールプロパン-1,2-ジイル=ジアセタート二酢酸1,2‐プロピレングリコール二酢酸1,2-プロパンジオール, 97%プロピレングリコールジアセテートPGDA1,2-PROPANEDIOL DIACETATEPropylene acetatePROPYLENE DIACETATETIMTEC-BB SBB008331Methylethylene diacetate1,2-DIACETOXYPROPANEMethylethylene acetate
UNII-5Z492UNF9ONSC-75843BRN 1768914FEMA NO. 4464Propylene glycol diacetate [NF]AI3-14910DTXCID7024827EC 210-817-6

物性

構造計算による物性

XLogP
0.7
極性表面積
52.6 Ų
水素結合供与体数
0
水素結合受容体数
4
回転可能結合数
5
重原子数
11
形式電荷
0
複雑度
153

実験および物理化学的性質

Chemical ClassesOther Classes -> Propylene Glycols
LogP0.8
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 3 件

1.059 AT 20 °C/4 °C

Relative density (water = 1): 1.06

1.055-1.060 (20 °C)

Viscosity2.86 mm²/s at 20 °C
Solubility · 5 件

VERY SOL IN WATER; SOL IN ETHYL ALCOHOL, ETHYL ETHER

1.00E+05 mg/L @ 25 °C (exp)

Solubility in water, g/100ml: 10 (good)

Very slightly soluble in water

Soluble (in ethanol)

Flash Point86 °C
Boiling Point · 4 件

190 °C AT 762 MM HG

190.00 to 191.00 °C. @ 760.00 mm Hg

190 °C

189-191 °C

DecompositionWhen heated to decomposition it emits acrid smoke and irritating fumes.
Melting Point-31 °C

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 99.8% (2573 of 2579) of all reports.

Not Classified

Aggregated GHS information provided per 2579 reports by companies from 5 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: 1,2-Propanediol, diacetate

1,2-Propanediol, 1,2-diacetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Propanediol, 1,2-diacetate 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: 29-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14142

1,2-Propanediol, diacetate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Fire HazardsCombustible. Above 86 °C explosive vapour/air mixtures may be formed.
Hazards Summary · 2 件

Emergency treatment: irritants; [HSDB] Mild irritant when tested on human skin; Causes general anesthesia in lethal-dose feeding studies of guinea pigs; [RTECS] Forms explosive mixtures with air; May cause chemical pneumonitis if aspirated; [ICSC] An irritant; [MSDSonline] See Propylene glycol.

No data.

EPA Safer ChemicalChemical: 1,2-Propanediol, diacetate
Chemical DangersThe substance can presumably form explosive peroxides. Reacts violently with oxidants.

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Uses · 3 件

Used as a research chemical; [HSDB] Used as a solvent for coatings, silkscreen printing inks, and resins; Also used as an emulsifier food additive, a plasticizer for cellulosics, and a coalescing agent for paints; [CHEMINFO]

Painting (Solvents) [Category: Paint]

RESEARCH CHEMICAL

U.S. Production · 3 件

2023: <75,000 lb

(1979) NO EVIDENCE OF COMMERCIAL PRODN IN U.S.

(1981) NO EVIDENCE OF COMMERCIAL PRODN IN U.S.

Industry UsesDiluent
Methods of ManufacturingREACTION OF PROPYLENE GLYCOL WITH GLACIAL ACETIC ACID (MONO & DIESTERS ARE SEPARATED BY DISTILLATION)
Household ProductsInformation on 1 consumer products that contain Propylene glycol diacetate in the following categories is provided:
Use Classification · 4 件

EPA Safer Chemical Functional Use Classes -> Solvents

Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2 件

Textiles, apparel, and leather manufacturing

1,2-Propanediol, 1,2-diacetate: ACTIVE

応用分野 · 3 件

関連反応

11 件
反応記録を作成
HRID 903028 の反応式
HRID 903028反応物としてuspto-grants-1980_10
HRID 1395742 の反応式
HRID 1395742生成物としてuspto-grants-1980_05
HRID 1576571 の反応式
HRID 1576571生成物としてuspto-grants-1976_09
HRID 1576572 の反応式
HRID 1576572生成物としてuspto-grants-1976_09
HRID 1576573 の反応式
HRID 1576573生成物としてuspto-grants-1976_09
HRID 1656791 の反応式
HRID 1656791生成物としてuspto-grants-1993_10
HRID 1834313 の反応式
HRID 1834313生成物としてuspto-grants-1978_01
HRID 1834314 の反応式
HRID 1834314生成物としてuspto-grants-1978_01
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化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート

データベース識別子

CAS
623-84-7
PubChem CID
12198
DTXSID
DTXSID9044827
ChEMBL
CHEMBL2105367
ChEBI
CHEBI:173692
UNII
5Z492UNF9O
EC Number
210-817-6
Nikkaji
J50.791A
Vapor Density
Relative vapor density (air = 1): 1.0
Vapor Pressure · 2 件

0.57 [mmHg]

Vapor pressure, Pa at 20 °C: 30

物理化学的性質

融点
-31 °C · -31 °C
沸点
191 °C · 191 °C(lit.)
比重(密度)
1.05 g/mL · 1.05 g/mL at 25 °C(lit.)
蒸気圧
1 hPa · <1 hPa (20 °C)
FEMA
4464 · 4464 | PROPYLENEGLYCOL DIACETATE
屈折率
20 · n20/D 1.414(lit.)
闪点
187 °F · 187 °F
貯蔵温度
30 °C · Store below +30°C.
溶解性
90 g/リットル · 90g/リットル
外見
clear liquid
色
Colorless to Almost colorless
臭い (Odor)
100 %で。フルーティーな酢酸 · 100.00%で。フルーティーな酢酸
においのタイプ
フルーティーな
爆発限界(explosive limit)
2.8 · 2.8-12.7%(V)
水溶解度
76 g/L · 76g/L at 20℃
JECFA Number
1976 · 1976
BRN
1768914 · 1768914
Henry's Law Constant
7 · 7.0×101 mol/(m3Pa) at 25℃, HSDB (2015)
InChI
1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3
InChIKey
MLHOXUWWKVQEJB-UHFFFAOYSA-N
SMILES
CC(COC(C)=O)OC(C)=O
LogP
0.82 at · 0.82 at 25℃
CAS データベース
623 · 623-84-7(CAS DataBase Reference)
NISTの化学物質情報
1 · 1,2-Propanediol, diacetate(623-84-7)
EPAの化学物質情報
1 · 1,2-Propanediol, diacetate (623-84-7)

化学的性質

化学的特性Clear colourless liquid.10% soluble in water, miscible with alcohol and oils.

Physical Dangers
The gas mixes well with air, explosive mixtures are easily formed.
Hazard Classes and CategoriesNot Classified
Explosive Limits and PotentialExplosive limits , vol% in air: 2.8 - 12.7

安全と保護具

Fire FightingUse foam, dry powder, carbon dioxide.
First Aid Measures · 4 件

Fresh air, rest.

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

Rinse with plenty of water (remove contact lenses if easily possible).

Rinse mouth. Do NOT induce vomiting.

Safe StorageSeparated from strong oxidants. Ventilation along the floor.
Disposal Methods · 1 件

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Spillage Disposal · 1 件

Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Remove all ignition sources. Ventilation. Collect leaking liquid in covered containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.

Eye PreventionWear safety spectacles.
Fire PreventionNO open flames. Above 86 °C use a closed system and ventilation.
Inhalation RiskNo indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation.
Effects of Short Term ExposureIf this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis.

毒性情報

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 1,2-propylene glycol diacetate is expected to have very high mobility in soil(SRC). Volatilization of 1,2-propylene glycol diacetate from moist soil surfaces may be important(SRC) given an estimated Henry's Law constant of 1.4X10-7 atm-cu m/mole(SRC), using a fragment constant estimation method(3). 1,2-Propylene glycol diacetate is not expected to volatilize from dry soil surfaces based on an estimated vapor pressure of 0.58 mm Hg(SRC), determined from a fragment constant method(4). Biodegradation data for 1,2-propylene glycol diacetate are not available(SRC). However, ethylene glycol diacetate has been determined to biodegrade readily as measured in the Hach respirometric and OECD screening (die-away) tests using sewage inocula(5). Because 1,2-propylene glycol diacetate is similar in structure to ethylene glycol diacetate, it has the potential to readily biodegrade(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 1,2-propylene glycol diacetate is not expected to adsorb to suspended solids and sediment in water(SRC). 1,2-Propylene glycol diacetate may volatilize from water surfaces(3,SRC) based on an estimated Henry's Law constant of 1.4X10-7 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Estimated volatilization half-lives for a model river and model lake are 336 days and 2446 days, respectively(3,SRC). A base-catalyzed second-order hydrolysis rate constant of 3.5X10-1 L/mol-sec(SRC) was estimated using a structure estimation method(7); this corresponds to half-lives of 227 days and 23 days at pH values of 7 and 8, respectively(7,SRC). According to a classification scheme(5), an estimated BCF of 3.2(3,SRC), from an estimated log Kow of 0.82(6,SRC), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation data for 1,2-propylene glycol diacetate are not available(SRC). However, ethylene glycol diacetate has been determined to biodegrade readily as measured in the Hach respirometric and OECD screening (die-away) tests using sewage inocula(8). Because 1,2-propylene glycol diacetate is similar in structure to ethylene glycol diacetate, it has the potential to readily biodegrade(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1,2-propylene glycol diacetate, which has an estimated vapor pressure of 0.58 mm Hg at 25 °C(2,SRC), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1,2-propylene glycol diacetate 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 2.7 days(3,SRC).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesThe substance can be absorbed into the body by ingestion.
Signs and SymptomsSee Effects of short-term exposure
Soil Adsorption/Mobility · 1 件

Using a structure estimation method based on molecular connectivity indices(1), the Koc for 1,2-propylene glycol diacetate can be estimated to be about 10(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,2-propylene glycol diacetate is expected to have very high mobility in soil(SRC).

Atmospheric ConcentrationsINDOOR: Air samples taken from randomly selected new and recently renovated buildings in the non-industrial environment of Switzerland were found to contain an average 1,2-propylene glycol diacetate concn of 2691 ug/cu-m(1).
Artificial Pollution Sources1,2-Propylene glycol diacetate's use as a research chemical may result in its release to the environment through various waste streams. (SRC)
Environmental Biodegradation · 1 件

Biodegradation data for 1,2-propylene glycol diacetate are not available(SRC). However, ethylene glycol diacetate has been determined to biodegrade readily as measured in the Hach respirometric and OECD screening (die-away) tests using sewage inocula(1). Because 1,2-propylene glycol diacetate is similar in structure to ethylene glycol diacetate, it has the potential to biodegrade readily(SRC).

Environmental Bioconcentration · 1 件

An estimated BCF of 3.2 was calculated for 1,2-propylene glycol diacetate(SRC), using an estimated log Kow of 0.82(1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1 件

The Henry's Law constant for 1,2-propylene glycol diacetate is estimated as 1.4X10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1,2-propylene glycol diacetate may volatilize from water surfaces(2,SRC). Based on this Henry's Law constant, the estimated volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 336 days(2,SRC). The estimated volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 2446 days(2,SRC). 1,2-Propylene glycol diacetate's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces may occur(SRC). 1,2-Propylene glycol diacetate is not expected to volatilize from dry soil surfaces based on an estimated vapor pressure of 0.58 mm Hg(SRC), determined from a fragment constant method(3).

Environmental Abiotic Degradation · 1 件

The rate constant for the vapor-phase reaction of 1,2-propylene glycol diacetate with photochemically-produced hydroxyl radicals has been estimated as 5.9X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 2.7 days at an atmospheric concn of 5X10+5 hydroxyl radicals per cu cm(1,SRC). A base-catalyzed second-order hydrolysis rate constant of 3.5X10-1 L/mol-sec(SRC) was estimated using a structure estimation method(2); this corresponds to half-lives of 227 days and 23 days at pH values of 7 and 8, respectively(2,SRC).

Environmental Fate/Exposure Summary · 1 件

1,2-Propylene glycol diacetate's use as a research chemical may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 0.58 mm Hg at 25 °C indicates 1,2-propylene glycol diacetate will exist solely as a vapor in the ambient atmosphere. Vapor-phase 1,2-propylene glycol diacetate will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 2.7 days. If released to soil, 1,2-propylene glycol diacetate is expected to have very high mobility based upon an estimated Koc of 10. Volatilization from moist soil surfaces may be an important fate process based upon an estimated Henry's Law constant of 1.4X10-7 atm-cu m/mole. Volatilization from dry soil surfaces should not be important given the vapor pressure of this compound. If released into water, 1,2-propylene glycol diacetate is not expected to adsorb to suspended solids and sediment in water based on the estimated Koc. Volatilization from water surfaces may be an important fate process based on its estimated Henry's Law constant. Estimated half-lives from a model river and model lake are 336 days and 2446 days, respectively. Biodegradation data for 1,2-propylene glycol diacetate is not available. However, ethylene glycol diacetate has been determined to biodegrade readily as measured in the Hach respirometric and OECD screening (die-away) tests using sewage inocula. Because 1,2-propylene glycol diacetate is similar in structure to ethylene glycol diacetate, it has the potential to readily biodegrade. An estimated BCF of 3.2 suggests the potential for bioconcentration in aquatic organisms is low. A base-catalyzed second-order hydrolysis rate constant of 3.5X10-1 L/mol-sec was estimated using a structure estimation method; this corresponds to half-lives of 227 days and 23 days at pH values of 7 and 8, respectively. (SRC)

安全データ

wgk
2
tsca
TSCA listed
rtecs
TY4900000
毒性
LD50 orally in Rabbit: 13530 mg/kg
hs_code
29153990
化審法
(2)-665
消防法
危-4-3-III
safety_code
24/25
自然発火温度
808 °F
ストレージクラス
10 - Combustible liquids
有毒物質データの
623-84-7(Hazardous Substances Data)

用途塗料・インキ, クリーナー, 塗膜剥離剤, 酢酸セルロース可塑剤。

使用1,2-Diacetoxypropane is used in preparation method of antibacterial thermoplastic resin compound and its application.

一般的な説明Propylene glycol diacetate is a non ionic water soluble surfactant.

調製方法

製造方法Propylene glycol diacetate is produced by Acetylation of Propylene glycol.

純化方法Wash the ester with aqueous NaHCO3 in the presence of solid NaCl, dry it with MgSO4 and fractionally distil it. [Beilstein 2 H 142, 2 II 156, 2 III 312, 2 IV 220.]

上流・下流製品情報

下流製品

ファムシクロビル2-メチル-1,3-ジオキサン

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