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무수이소부틸산

Isobutyric anhydride

HCID 7346
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
97-72-3
표준 SMILES
CC(C)C(=O)OC(=O)C(C)C
InChIKey
LSACYLWPPQLVSM-UHFFFAOYSA-N
분자식
C8H14O3
평균 분자량
158.19 g/mol
단동위원소 질량
158.09429431

개요

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

이름 및 식별자

우선 이름
Isobutyric anhydride
IUPAC
2-methylpropanoyl 2-methylpropanoate
현지명
무수이소부틸산
영어명
Isobutyric anhydride
분자식
C8H14O3
분자량
158.2

이름 및 동의어

Isobutyric anhydride97-72-3Isobutyric acid anhydride2-METHYLPROPANOIC ANHYDRIDEPropanoic acid, 2-methyl-, anhydrideIsobutyryl anhydride2-Methylpropionic anhydrideisobutanoic anhydride2-Methylpropanoic acid anhydrideDTXSID7026609N85A80FJDTHSDB 5309
이름 더 보기
2-메틸프로판오익무수물무수아이소부티르산무수이소부틸산무수아이소부티르산2-메틸프로판오익 무수물이소부티르산무수물Isobutylic 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]

데이터베이스 식별자

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

물성

구조 계산 물성보충 중

XLogP
2
극성 표면적
43.4 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
4
무거운 원자 수
11
형식 전하
0
복잡도
141

실험 및 물리화학적 성질

Chemical Classes · 2건

Other Classes -> Acid Anhydrides, Other

Flammable agents - 2nd degree

SpringerMaterials PropertiesDielectric constant
Density · 2건

0.9535 @ 20 °C/4 °C

0.9535 @ 20°C

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

139 °F (NFPA, 2010)

59.4 °C

139 °F

Boiling Point181.5 °C @ 734 MM HG
Melting Point · 2건

-53.5 °C

-53.5 °C

Vapor Pressure0.5 [mmHg]
Refractive IndexSADTLER REF NUMBER: 11317 (IR, PRISM), V516 (NMR); INDEX OF REFRACTION: 1.4061 AT 20 °C/D
Physical Description · 3건

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

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

유해성 정보

Regulatory Information · 5건

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 · 1건

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]

화학 및 산업

용도 및 제조

Uses · 3건

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 · 2건

All Other Basic Organic Chemical Manufacturing

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

응용 분야

용도Isobutyric 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.

일반 설명Isobutyric anhydride is a colorless liquid. Flash point 139°F. Burns skin and eyes. Vapors are heavier than air.

제조 방법

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

상·하류 제품 정보

상류 원료

이소낙산디클로로메탄디사이클로헥실카르보디이미디

관련 반응

34건
반응 기록 만들기
HRID 3027 반응식
HRID 3027반응물로uspto-grants-1998_03
HRID 27789 반응식
HRID 27789반응물로uspto-grants-1980_09
HRID 46753 반응식
HRID 46753반응물로uspto-grants-1979_11
HRID 356809 반응식
HRID 356809반응물로uspto-grants-1998_11
HRID 363288 반응식
HRID 363288반응물로uspto-grants-1999_02
HRID 518749 반응식
HRID 518749반응물로uspto-grants-2015_08
HRID 552088 반응식
HRID 552088반응물로uspto-grants-2011_05
HRID 596981 반응식
HRID 596981반응물로uspto-grants-1977_03
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Isobutyric anhydride appears as a colorless liquid. Burns skin and eyes. Vapors are heavier than air.

Liquid

Colorless liquid; [CHEMINFO]

Autoignition Temperature625 °F (329 °C)

물리화학적 성질

녹는점
-56 °C · -56 °C (lit.)
끓는 점
182 °C · 182 °C (lit.)
밀도
0.954 g/mL · 0.954 g/mL at 25 °C (lit.)
증기 밀도
5.45 · 5.45 (vs air)
증기압
10 mm · 10 mm Hg ( 67 °C)
굴절률
20 · n20/D 1.406(lit.)
인화점
152 °F · 152 °F
저장 조건
30 °C · Store below +30°C.
물리적 상태
액체
색상
무색의
폭발한계
1.09 %, · 1.09%, 87°F
수용성
물에서 분해되다
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℃
NIST
2 · Propanoic acid, 2-methyl-, anhydride(97-72-3)
EPA
Isobutyric anhydride (97-72-3)

화학적 성질

clear colorless liquid

Reactive GroupAnhydrides
Reactivity AlertsHighly Flammable
Reactivity Profile · 1건

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 · 5건

/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.

Air and Water ReactionsFlammable. Reacts exothermically with water or moisture-containing materials to form isobutyric acid.
Hazard Classes and Categories · 3건

Acute Tox. 3 (17.3%)

Flammable liquids - Category 4

Flammable agents - 2nd degree, Reactive agents - 1st degree

Shipment Methods and Regulations · 3건

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.

안전 및 보호

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) · 3건

6.7 [mg/m3]

74 [mg/m3]

440 [mg/m3]

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

독성 정보

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

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.

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
NQ5550000
ridadr
2922
독성
LD50 orally in Rabbit: 266 mg/kg LD50 dermal Rabbit 475 mg/kg
HS 번호
2915 90 70
risk_code
34-21/22
hazard_code
C
safety_code
26-36/37/39-45
포장분류
II
위험 등급
8
기존화학 물질
KE-24876
F 고인화성물질
13-21
자연 발화 온도
624 °F
Hazard Classifications
Acute Tox. 3 DermalAcute Tox. 3 OralSkin Corr. 1B
스토리지 클래스
6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
유해 물질 데이터
97-72-3(Hazardous Substances Data)

하류 제품

IbudilastNERYL ISOBUTYRATE수크로스(설탕) 아세트산염 이소부틸 산LINALYL ISOBUTYRATE1-Boc-4-(4-methoxycarbonylphenyl)piperazineTERT-부틸4-(2-시아노페닐)피페라진-1-카르복실레이트4-[4-(tert-부톡시카르보닐)피페라지노]벤조산1-Boc-4-(4-carboxy-2-nitrophenyl)piperazine(S)-1-(3-피리딜)에탄올CITRONELLYL ISOBUTYRATE2,6-디메틸-3,5-헵탄디온1-(이소부티릴)피롤리딘-2-온4-iodo-3-isopropyl-1H-pyrazolo[3,4-b]pyridineCHEMBRDG-BB 4002112

추가 설명

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