イソ酪酸 無水物

Isobutyric anhydride

HCID 7346CAS 97-72-3

基本情報

標準SMILES
CC(C)C(=O)OC(=O)C(C)C
InChIKey
LSACYLWPPQLVSM-UHFFFAOYSA-N
分子式
C8H14O3
平均分子量
158.19 g/mol
単同位体質量
158.09429431

概要

Isobutyric anhydride appears as a colorless liquid. Burns skin and eyes. Vapors are heavier than air.

名称と識別子

優先名称
Isobutyric anhydride
IUPAC
2-methylpropanoyl 2-methylpropanoate
現地名
イソ酪酸 無水物
英語名
Isobutyric anhydride
分子式
C8H14O3
分子量
158.2

名称と別名

Isobutyric anhydride97-72-3Isobutyric acid anhydride2-METHYLPROPANOIC ANHYDRIDEPropanoic acid, 2-methyl-, anhydrideIsobutyryl anhydride2-Methylpropionic anhydrideisobutanoic anhydride2-Methylpropanoic acid anhydrideDTXSID7026609N85A80FJDTHSDB 5309
名称をさらに表示
イソ酪酸 無水物ジイソ酪酸無水物イソ酪酸無水物無水イソ酪酸ビスイソブチリルオキシド二イソ酪酸無水物ビス(2-メチルプロピオン酸)無水物ビス(イソ酪酸)無水物二(イソ酪酸)無水物ビス(2-メチルプロパン酸)無水物ビスイソ酪酸無水物2-メチルプロピオン酸無水物イソ酪酸水物イソブチル酸無水物Isobutylic anhydrideDi(isobutyric acid)anhydrideIsobutyric anhydride, distilled(iso-C3H7CO)2OisobutyryloxideIsobutyl Anhydridesobutyric anhydride
Propanoic acid, 2-methyl-, 1,1'-anhydrideEINECS 202-603-6UN2530AI3-28521DTXCID406609CHEBI:84261EC 202-603-6ISOBUTYRIC ACID ANHYDRIDE [HSDB]

データベース識別子

CAS
97-72-3
PubChem CID
7346
DTXSID
DTXSID7026609
ChEMBL
CHEMBL1871691
ChEBI
CHEBI:84261
UNII
N85A80FJDT
EC Number
202-603-6
Nikkaji
J38.161F

物性

構造計算による物性

XLogP
2
極性表面積
43.4 Ų
水素結合供与体数
0
水素結合受容体数
3
回転可能結合数
4
重原子数
11

実験および物理化学的性質

Chemical Classes · 2 件

Other Classes -> Acid Anhydrides, Other

Flammable agents - 2nd degree

SpringerMaterials PropertiesDielectric constant
Density · 2 件

0.9535 @ 20 °C/4 °C

0.9535 @ 20°C

Color/FormLIQUID
SolubilitySOL IN ALL PROP IN ETHER
Flash Point · 3 件

139 °F (NFPA, 2010)

59.4 °C

139 °F

物理化学的性質

融点
-56 °C · -56 °C (lit.)
沸点
182 °C · 182 °C (lit.)
比重(密度)
0.954 g/mL · 0.954 g/mL at 25 °C (lit.)
蒸気密度
5.45 · 5.45 (vs air)
蒸気圧
10 mm · 10 mm Hg ( 67 °C)
屈折率
20 · n20/D 1.406(lit.)

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 9.8% (37 of 376) of reports.

Danger

H301 (17.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 376 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

危険有害性情報

Regulatory Information · 5 件

Chemical: Propanoic acid, 2-methyl-, anhydride

Propanoic acid, 2-methyl-, 1,1'-anhydride is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 2-methyl-, 1,1'-anhydride 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: 09-02-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/13208

2-Methylpropionic anhydride: 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.)

DOT LabelFlammable Liquid Corrosive
Fire HazardsExcerpt from ERG Guide 132 [Flammable Liquids - Corrosive]:
Health HazardsExcerpt from ERG Guide 132 [Flammable Liquids - Corrosive]:
Hazards Summary · 1 件

May cause burns to skin and eyes; [CAMEO] Reacts with moisture of the body to form butyric acid; A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; [CHEMINFO] A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; Can be absorbed through skin; [MSDSonline]

Reactive GroupAnhydrides

安全と保護具

Fire FightingExcerpt from ERG Guide 132 [Flammable Liquids - Corrosive]:
First AidExcerpt from ERG Guide 132 [Flammable Liquids - Corrosive]:
Nonfire Spill ResponseExcerpt from ERG Guide 132 [Flammable Liquids - Corrosive]:
Isolation and EvacuationExcerpt from ERG Guide 132 [Flammable Liquids - Corrosive]:
Protective Action Criteria (PAC) · 3 件

6.7 [mg/m3]

74 [mg/m3]

440 [mg/m3]

Personal Protective Equipment (PPE)Excerpt from ERG Guide 132 [Flammable Liquids - Corrosive]:

毒性情報

Adverse EffectsDermatotoxin - Skin burns.
Human Toxicity Excerpts · 3 件

THEIR PHYSIOLOGICAL EFFECTS GENERALLY RESEMBLE THOSE OF CORRESPONDING ACIDS, THEY ARE MORE POTENT EYE IRRITANTS IN VAPOR PHASE, & MAY PRODUCE CHRONIC CONJUNCTIVITIS. /ACID ANHYDRIDES/

REPEATED EXPOSURE TO ANHYDRIDES OF ORGANIC ACIDS CAN BE THE CAUSE OF ALLERGIC CONTACT DERMATITIS. /ANHYDRIDES OF ORG ACID/

STRONG IRRITANT TO TISSUE.

安全データ

F
13-21
wgk
3
tsca
TSCA listed
rtecs
NQ5550000
ridadr
2922
毒性
LD50 orally in Rabbit: 266 mg/kg LD50 dermal Rabbit 475 mg/kg

化学と産業

用途と製造

Uses · 3 件

Used as a chemical intermediate and flavor/aroma enhancer; [HSDB] Used for the esterification of cellulose and sucrose and to make odorants, peroxide catalysts, flavors, and perfumes; [CHEMINFO]

CHEMICAL INTERMEDIATE

Patented for use as flavor and/or aroma enhancer

U.S. Production2023: 8,500,000 - <25,000,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesNot Known or Reasonably Ascertainable
General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

Propanoic acid, 2-methyl-, 1,1'-anhydride: ACTIVE

応用分野 · 4 件

用途有機合成原料。

用途医薬品,香料,可塑剤などの合成原料に用いられ,過酸化物として重合触媒に用いられる.(溶剤ポケットブック (1994))

使用Isobutyric anhydride was used in the synthesis of 4-O-isobutyryl derivative via reaction with octyl β-D-glucopyranoside in the presence of C2-symmetric chiral 4-pyrrolidinopyridine as a catalyst.

一般的な説明Isobutyric anhydride is a colorless liquid. Flash point 139°F. Burns skin and eyes. Vapors are heavier than air.

調製方法

製造方法Isobutyric anhydride is prepared from iso-Butyryl chloride and Sodium acetate, or: from iso-Butyryl chloride and Butyric acid with a catalyst.

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海伟聂化工科技有限公司13046668259 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]

補足説明

定義ChEBI: An acyclic carboxylic anhydride of isobutyric acid. Metabolite observed in cancer metabolism.

関連反応

34 件

関連ノート

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