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3,4-ジカルボキシヘキサン二酸

1,2,3,4-Butanetetracarboxylic acid

HCID 15560
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印刷プレビュー
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
1703-58-8
標準SMILES
O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
InChIKey
GGAUUQHSCNMCAU-UHFFFAOYSA-N
分子式
C8H10O8
平均分子量
234.16 g/mol
単同位体質量
234.03756727

概要

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

名称と識別子

優先名称
1,2,3,4-Butanetetracarboxylic acid
IUPAC
butane-1,2,3,4-tetracarboxylic acid
現地名
3,4-ジカルボキシヘキサン二酸
英語名
1,2,3,4-Butanetetracarboxylic acid
分子式
C8H10O8
分子量
234.16

名称と別名

1,2,3,4-BUTANETETRACARBOXYLIC ACID1703-58-8Butanetetracarboxylic acidDTXSID6024670DTXCID704670RefChem:410478butane-1,2,3,4-tetracarboxylic acidC8H10O8Ethyl-3-chlorophenylacetateMFCD00002722GGAUUQHSCNMCAU-UHFFFSCHEMBL22151
名称をさらに表示
1,2,3,4-ブタンテトラカルボン酸2,3-ビス(カルボキシメチル)こはく酸ブタン-1,2,3,4-テトラカルボン酸3,4-ジカルボキシヘキサン二酸1,2,3,4‐ブタンテトラカルボン酸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

データベース識別子

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

物性

構造計算による物性

XLogP
-1.7
極性表面積
149 Ų
水素結合供与体数
4
水素結合受容体数
8
回転可能結合数
7
重原子数
16
形式電荷
0
複雑度
288

実験および物理化学的性質

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 · 2 件

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]

物理化学的性質

融点
193 · 193-197 °C
沸点
296.47 °C · 296.47°C (rough estimate)
比重(密度)
1.504 · 1.5040 (rough estimate)
蒸気圧
0 Pa · 0Pa at 25℃
屈折率
1.58 · 1.5800 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
溶解性
118 g/リットル · 118g/リットル
外見
結晶性粉末
酸解離定数(Pka)

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 2 件

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 · 1 件

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 · 1 件

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

化学と産業

用途と製造

Uses · 2 件

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
応用分野 · 2 件

使用1,2,3,4-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.

一般的な説明Leaflets (from water) or white powder.

調製方法 · 1 件

製造方法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

上流・下流製品情報

上流原料

銅cis-4-シクロヘキセン-1,2-ジカルボン酸無水物硝酸メタバナジウム酸アンモニウム

関連反応

9 件
反応記録を作成
HRID 600120 の反応式
HRID 600120生成物としてuspto-grants-2011_03
HRID 620108 の反応式
HRID 620108反応物としてuspto-grants-1989_04
HRID 926344 の反応式
HRID 926344反応物としてuspto-grants-2016_03
HRID 1110337 の反応式
HRID 1110337反応物としてuspto-grants-1990_12
HRID 1588173 の反応式
HRID 1588173反応物としてuspto-grants-1993_06
HRID 1627404 の反応式
HRID 1627404反応物としてuspto-grants-2014_07
HRID 1679258 の反応式
HRID 1679258生成物としてuspto-grants-1978_03
HRID 1679808 の反応式
HRID 1679808反応物としてuspto-grants-1981_06
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化合物ノート

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このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
1 · pK1: 3.43;pK2: 4.58;pK3: 5.85;pK4: 7.16 (25°C)
色
白い
水溶解度
10 g/100 · >=10 g/100 mL で 19 ºC
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℃
CAS データベース
1703 · 1703-58-8(CAS DataBase Reference)
EPAの化学物質情報
1 · 1,2,3,4-Butanetetracarboxylic acid (1703-58-8)
化学的性質 · 1 件

化学的特性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%)

安全と保護具

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

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 · 1 件

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) · 1 件

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)

安全データ

wgk
3
tsca
TSCA listed
rtecs
EK6100000
ridadr
3261
毒性
LD50 orally in Rabbit: 1720 mg/kg
hs_code
29171990
risk_code
22-36-36/37/38
hazard_code
Xn
safety_code
26-37/39
Hazard Classifications
Acute Tox. 4 OralEye Irrit. 2
ストレージクラス
11 - Combustible Solids
3,4-Furandiacetic acid, tetrahydro-2,5-dioxo-, 3,4-diethyl ester
Butanedioic acid, bromo-, diethyl ester
3a,4,7,7a-テトラヒドロイソベンゾフラン-1,3-ジオン