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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 141
実験および物理化学的性質
Chemical Classes
Other Classes -> Acid Anhydrides, Other
Flammable agents - 2nd degree
Density
0.9535 @ 20 °C/4 °C
0.9535 @ 20°C
Flash Point
139 °F (NFPA, 2010)
59.4 °C
139 °F
Melting Point
-53.5 °C
-53.5 °C
Physical Description
Isobutyric anhydride appears as a colorless liquid. Burns skin and eyes. Vapors are heavier than air.
Liquid
Colorless liquid; [CHEMINFO]
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.)
- 闪点
- 152 °F · 152 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 外見
- 液体
- 色
- 無色透明
- 爆発限界(explosive limit)
- 1.09 %, · 1.09%, 87°F
- 水溶解度
- 分解する
- BRN
- 386267 · 386267
- Dielectric constant
- 13.9 · 13.9(20℃)
- InChI
- 1S/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3
- InChIKey
- LSACYLWPPQLVSM-UHFFFAOYSA-N
- SMILES
- CC(C)C(=O)OC(=O)C(C)C
- LogP
- 1.1 at · 1.1 at 25℃
- CAS データベース
- 97 · 97-72-3(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Propanoic acid, 2-methyl-, anhydride(97-72-3)
- EPAの化学物質情報
- Isobutyric anhydride (97-72-3)
化学的性質
化学的特性clear colorless liquid
安全と法規制
GHS分類
GHS Classification
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
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.)
Hazards Summary
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]
Reactivity Profile
ISOBUTYRIC ANHYDRIDE reacts exothermically with water. The reactions are sometimes slow, but can become violent when local heating accelerates their rate. Acids accelerate the reaction with water. Incompatible with a cids, strong oxidizing agents, alcohols, amines, and bases.
DOT Emergency Guidelines
/GUIDE 132: FLAMMABLE LIQUIDS - CORROSIVE/ Fire or Explosion: Flammable/combustible materials. May be 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 ground and collect in low or confined areas (sewers, basements, tanks). 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 are lighter than water.
/GUIDE 132: FLAMMABLE LIQUIDS - CORROSIVE/ Health: May cause toxic effects if inhaled or ingested/swallowed. Contact with substance may cause severe burns to skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
/GUIDE 132: FLAMMABLE LIQUIDS - CORROSIVE/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering.
/GUIDE 132: FLAMMABLE LIQUIDS - CORROSIVE/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing is recommended for fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible.
For more DOT Emergency Guidelines (Complete) data for 2-METHYLPROPANOIC ANHYDRIDE (8 total), please visit the HSDB record page.
Hazard Classes and Categories
Acute Tox. 3 (17.3%)
Flammable liquids - Category 4
Flammable agents - 2nd degree, Reactive agents - 1st degree
Shipment Methods and Regulations
No person may /transport,/ offer or accept a hazardous material for transportation in commerce unless that person is registered in conformance ... and the hazardous material is properly classed, described, packaged, marked, labeled, and in condition for shipment as required or authorized by ... /the hazardous materials regulations (49 CFR 171-177)./
The International Air Transport Association (IATA) Dangerous Goods Regulations are published by the IATA Dangerous Goods Board pursuant to IATA Resolutions 618 and 619 and constitute a manual of industry carrier regulations to be followed by all IATA Member airlines when transporting hazardous materials.
The International Maritime Dangerous Goods Code lays down basic principles for transporting hazardous chemicals. Detailed recommendations for individual substances and a number of recommendations for good practice are included in the classes dealing with such substances. A general index of technical names has also been compiled. This index should always be consulted when attempting to locate the appropriate procedures to be used when shipping any substance or article.
安全と保護具
Protective Action Criteria (PAC)
6.7 [mg/m3]
74 [mg/m3]
440 [mg/m3]
毒性情報
Human Toxicity Excerpts
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
- hs_code
- 2915 90 70
- risk_code
- 34-21/22
- 化審法
- (2)-4182
- 消防法
- 危-4-2-III
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- II
- 自然発火温度
- 624 °F
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 OralSkin Corr. 1B
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- 有毒物質データの
- 97-72-3(Hazardous Substances Data)
化学と産業
用途と製造
Uses
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
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Propanoic acid, 2-methyl-, 1,1'-anhydride: ACTIVE
応用分野
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.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: An acyclic carboxylic anhydride of isobutyric acid. Metabolite observed in cancer metabolism.
関連反応
関連ノート
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