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1,2,3,4-Butanetetracarboxylic acid

HCID 15560
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
1703-58-8
표준 SMILES
O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
InChIKey
GGAUUQHSCNMCAU-UHFFFAOYSA-N
분자식
C8H10O8
평균 분자량
234.16 g/mol
단동위원소 질량
234.03756727

개요

Leaflets (from water) or white powder. (NTP, 1992)

이름 및 식별자

우선 이름
1,2,3,4-Butanetetracarboxylic acid
IUPAC
butane-1,2,3,4-tetracarboxylic acid
영어명
1,2,3,4-Butanetetracarboxylic acid
분자식
C8H10O8
분자량
234.16

이름 및 동의어

1,2,3,4-BUTANETETRACARBOXYLIC ACID1703-58-8Butanetetracarboxylic acidDTXSID6024670DTXCID704670RefChem:410478butane-1,2,3,4-tetracarboxylic acidC8H10O8Ethyl-3-chlorophenylacetateMFCD00002722GGAUUQHSCNMCAU-UHFFFSCHEMBL22151
이름 더 보기
BTCA1,2,3,4-ButaneTetraCarboxylic1,2,3,4-ButanetetracButanetetraacetic acidbutanetetracarboxylicacid1,2,3,4-TETRACARBOXYBUTANE1,2,3,4-ButanetetracarboxyL2,3-Bis(carboxymethyl)succinic acid
MLS004491893CHEMBL1574612GGAUUQHSCNMCAU-UHFFFAOYSA-1,3,4-Butanetetracarboxylic acidNSC-21371Meso-1,2,3,4-butanetetracarboxylic acidCAS-1703-58-8SCHEMBL2864190

데이터베이스 식별자

CAS
1703-58-8
PubChem CID
15560
DTXSID
DTXSID6024670
ChEMBL
CHEMBL1574612
EC Number
216-938-0
Nikkaji
J42.089A

물성

구조 계산 물성

XLogP
-1.7
극성 표면적
149 Ų
수소 결합 공여자 수
4
수소 결합 수용자 수
8
회전 가능 결합 수
7
무거운 원자 수
16
형식 전하
0
복잡도
288

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Organic Acids
Solubilitygreater than or equal to 100 mg/mL at 66 °F (NTP, 1992)
Melting Point385 °F (NTP, 1992)
Physical Description · 2건

Leaflets (from water) or white powder. (NTP, 1992)

Solid; [CAMEO] Off-white powder; [Alfa Aesar MSDS]

Collision Cross Section137.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6024670]

물리화학적 성질

녹는점
193 · 193-197 °C
끓는 점
296.47 °C · 296.47°C (rough estimate)
밀도
1.504 · 1.5040 (rough estimate)
증기압
0 Pa · 0Pa at 25℃
굴절률
1.58 · 1.5800 (estimate)
저장 조건
Sealed in dry,Room Temperature
용해도
118 g/L · 118g/L
물리적 상태
결정성 분말

안전 및 규제

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

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 0.5% (1 of 199) of reports.

Warning

H302 (99.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 199 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: 1,2,3,4-Butanetetracarboxylic acid

REACH registered substance: Butane-1,2,3,4-tetracarboxylic acid (EC: 216-938-0)

Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits acrid smoke and irritating fumes. (NTP, 1992)
Hazards Summary · 1건

No developmental toxicity or teratogenicity observed in rats at doses maternally toxic (1 mortality, reduced body weight, and reduced weight gain at the highest dose of 1,000 mg/kg/day); [NTP] A severe eye irritant; [RTECS] An irritant that may cause serious eye injury; Harmful by ingestion; [Alfa Aesar MSDS]

Reactive GroupAcids, Carboxylic
Reactivity Profile · 1건

1,2,3,4-BUTANETETRACARBOXYLIC ACID is a carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry. Even "insoluble" carboxylic acids may absorb enough water from the air and dissolve sufficiently in it to corrode or dissolve iron, steel, and aluminum parts and containers. Carboxylic acids, like other acids, react with cyanide salts to generate gaseous hydrogen cyanide. The reaction is slower for dry, solid carboxylic acids. Insoluble carboxylic acids react with solutions of cyanides to cause the release of gaseous hydrogen cyanide. Flammable and/or toxic gases and heat are generated by the reaction of carboxylic acids with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides. Carboxylic acids, especially in aqueous solution, also react with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Their reaction with carbonates and bicarbonates generates a harmless gas (carbon dioxide) but still heat. Like other organic compounds, carboxylic acids can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. Like other acids, carboxylic acids may initiate polymerization reactions; like other acids, they often catalyze (increase the rate of) chemical reactions

화학 및 산업

용도 및 제조

Uses · 2건

Widely used in industry with possible new applications in finishing permanent press fabrics; [NTP]

Textiles (Printing, Dyeing, or Finishing) [Category: Industry]

General Manufacturing Information1,2,3,4-Butanetetracarboxylic acid: ACTIVE
응용 분야 · 2건

용도1,2,3,4-Butanetetracarboxylic acid is used as a cross linking agent to prepare cotton cellulose in order to improve anti-prilling and flame retardant properties. It is used as a spacer in the cross-linking of titania nanoparticles to cotton. Further, it is used as a nonformaldehyde durable press finishing agent.

일반 설명Leaflets (from water) or white powder.

제조 방법 · 1건

1,2,3,4-butanetetracarboxylic acid is obtained by oxidation of tetrahydrophthalic anhydride.1,2,3,4-butanetetracarboxylic acid is prepared by oxidative cleavage of tetraphthalic acid or anhydride by oxidation with ozone-containing gas, followed by oxygen-containing gas, with the mixture then being heated with a peroxide, e.g. H2 O2, at 100° C. to produce the butanetetracarboxylic acid.Process for preparing 1,2,3,4-butanetetracarboxylic acid

상·하류 제품 정보

상류 원료

구리cis-1,2,3,6-테트라히드로프탈산무수물질산암모늄 바나딘산염3,4-Furandiacetic acid, tetrahydro-2,5-dioxo-, 3,4-diethyl ester

관련 반응

9건
반응 기록 만들기
HRID 600120 반응식
HRID 600120생성물로uspto-grants-2011_03
HRID 620108 반응식
HRID 620108반응물로uspto-grants-1989_04
HRID 926344 반응식
HRID 926344반응물로uspto-grants-2016_03
HRID 1110337 반응식
HRID 1110337반응물로uspto-grants-1990_12
HRID 1588173 반응식
HRID 1588173반응물로uspto-grants-1993_06
HRID 1627404 반응식
HRID 1627404반응물로uspto-grants-2014_07
HRID 1679258 반응식
HRID 1679258생성물로uspto-grants-1978_03
HRID 1679808 반응식
HRID 1679808반응물로uspto-grants-1981_06
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화합물 노트

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산도 계수 (pKa)
1 · pK1: 3.43;pK2: 4.58;pK3: 5.85;pK4: 7.16 (25°C)
색상
하얀색
수용성
19 · 19&C에서 >=10g/100mL
BRN
1729167 · 1729167
InChI
1S/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKey
GGAUUQHSCNMCAU-UHFFFAOYSA-N
SMILES
OC(=O)CC(C(CC(O)=O)C(O)=O)C(O)=O
LogP
-1.41 at · -1.41 at 25℃
EPA
1 · 1,2,3,4-Butanetetracarboxylic acid (1703-58-8)
화학적 성질 · 1건

White leaf-shaped or needle-shaped crystals. melting point 236-237℃ for dextrorotatory-levorotatory type, 189℃ for endocyclic type. Solubility of the product in water (g/100g water): 30℃, 18.5; 50℃, 45.5; 70℃, 81.8. Soluble in ethanol. There is almost no hygroscopicity, and the purity does not decrease when left for more than two years.

Air and Water ReactionsSoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (99.5%)

안전 및 보호

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1건

RECOMMENDED RESPIRATOR: Where the neat test chemical is stored, weighed and diluted, wear an approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
EK6100000
ridadr
3261
독성
LD50 orally in Rabbit: 1720 mg/kg
HS 번호
29171990
risk_code
22-36-36/37/38
hazard_code
Xn
safety_code
26-37/39
기존화학 물질
KE-03829
Hazard Classifications
Acute Tox. 4 OralEye Irrit. 2
스토리지 클래스
11 - Combustible Solids
Butanedioic acid, bromo-, diethyl ester
멤테트라히드로프탈산 무수물