기본 정보
- 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
- 234.03756728
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
이름 더 보기
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
Physical Description
Leaflets (from water) or white powder. (NTP, 1992)
Solid; [CAMEO] Off-white powder; [Alfa Aesar MSDS]
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
- 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
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.
안전 및 규제
GHS 분류
GHS Classification
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
Chemical: 1,2,3,4-Butanetetracarboxylic acid
Status: Active Update: 15-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19698
Hazards Summary
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]
Reactivity Profile
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
안전 및 보호
First Aid
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
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)
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
화학 및 산업
용도 및 제조
Uses
Widely used in industry with possible new applications in finishing permanent press fabrics; [NTP]
Textiles (Printing, Dyeing, or Finishing) [Category: Industry]
응용 분야
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
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
공급사50 곳
관련 반응
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