CAS 1076-97-7 1,4-Cyclohexanedicarboxylic acid (HCID 14106)

概要

1,4-cyclohexanedicarboxylic acid is a dicarboxylic acid that is cyclohexane substituted by carboxy groups at positions 1 and 4.

名称と識別子

優先名称: 1,4-Cyclohexanedicarboxylic acid
IUPAC: cyclohexane-1,4-dicarboxylic acid
現地名: trans-1,4-シクロヘキサンジカルボン酸
英語名: trans-1,4-Cyclohexanedicarboxybic acid
分子式: C8H12O4
分子量: 172.18

名称と別名

1,4-CYCLOHEXANEDICARBOXYLIC ACID1076-97-7cyclohexane-1,4-dicarboxylic acidHexahydroterephthalic acid1,4-DicarboxycyclohexaneTerephthalic acid, hexahydro-DTXSID2038788(1S,4S)-CYCLOHEXANE-1,4-DICARBOXYLIC ACIDEINECS 214-068-613LBH83IU4DTXCID0018788PXGZQGDTEZPERC-UHFFFAOYSA-

名称をさらに表示

trans-1,4-シクロヘキサンジカルボン酸シクロヘキサン-1β,4α-ジカルボン酸trans-ヘキサヒドロテレフタル酸1β,4α-シクロヘキサンジカルボン酸シクロヘキサン-1α,4β-ジカルボン酸trans-ヘキサヒドロ-p-フタル酸1α,4β-シクロヘキサンジカルボン酸trans-シクロヘキサン-1,4-ジカルボン酸シクロヘキサン‐1α，4β‐ジカルボン酸TRANS-シクロヘキサン-1,4-二カルボン酸trans-1,4-シクロヘキサンジカルボン酸, 95%トランス-1,4-シクロヘキサンジカルボン酸(1r,4r)-シクロヘキサン-1,4-ジカルボン酸TRANS-1,4-CYCLOHEXANEDICARBOXYLIC ACID(1r,4r)-cyclohexane-1,4-dicarboxylic acidtrans-Hexahydro-p-phthalic acidtrans-1,4-CyclohexanedicarboxyliTRANS-HEXAHYDROTEREPHTHALIC ACIDrans-1,4-CyclohexanedicarboxylicaciTrans-1,4-cyclohexanedicarboxylic cidtrans-1,4-Cyclohexyldicarboxylic acidtrans-1,4-cyclohexanedicarboxybic acidTRANS-CYCLOHEXAN-1,4-DICARBOXYLIC ACID

CHEBI:145052EC 214-068-61,4-CHDA-HPRefChem:4165741,4-BENZENEDICARBOXYLIC ACID, HEXAHYDRO-214-068-6679-605-2InChI=1/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)

データベース識別子

CAS: 1076-97-7、619-81-8、619-82-9
PubChem CID: 14106
DTXSID: DTXSID2038788
ChEMBL: CHEMBL3187151
ChEBI: CHEBI:145052
UNII: 18W55738KH、68QED0R44U
EC Number: 210-614-2、214-068-6、679-605-2
Nikkaji: J70.184J、J79.750B、J79.751K

物性

構造計算による物性

XLogP: 0.5
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 169

実験および物理化学的性質

Chemical ClassesIndustrial compound

Food Contact Substances · 2 件

FCS -> FDA Cumulative Estimated Daily Intake (CEDI)

FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Physical DescriptionOther Solid

Collision Cross Section136.1 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2038788]

物理化学的性質

融点: 300 °C · >300 °C(lit.)
沸点: 262.49 °C · 262.49°C (rough estimate)
比重(密度): 1.2104 · 1.2104 (rough estimate)
屈折率: 1.4795 · 1.4795 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 1 · pK1:4.18 ;pK2:5.42 (16°C)
色: White to Almost white
水溶解度: 熱メタノール（ほぼ透明）、エタノール、アセトンに可溶。エーテルおよび水にわずかに溶ける
Henry's Law Constant: 1.1 · 1.1×106 mol/(m3Pa) at 25℃, Yaws (2003)
InChI: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-
InChIKey: PXGZQGDTEZPERC-IZLXSQMJSA-N
SMILES: [C@@H]1(C(O)=O)CC[C@@H](C(O)=O)CC1
CAS データベース: 619 · 619-82-9(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1,4-Cyclohexanedicarboxylic acid, trans-(619-82-9)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 55.8% (218 of 391) of all reports.

Warning

H302 (12.3%): 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 391 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

危険有害性情報

Regulatory Information · 6 件

Chemical: 1,4-Cyclohexanedicarboxylic acid

Regulation (EC) No 1935/2004 (amended)

1,4-Cyclohexanedicarboxylic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,4-Cyclohexanedicarboxylic acid 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: 20-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12288

1,4-Cyclohexanedicarboxylic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

1,4-Cyclohexanedicarboxylic acid, trans-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories · 3 件

Acute Tox. 4 (12.3%)

Skin Irrit. 2 (60%)

Skin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29172090
risk_code: 36/37/38
化審法: (3)-2423, (3)-2446
safety_code: 26-36/37/39-24/25
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

U.S. Production2023: 1,000,000 - <8,500,000 lb

Consumer UsesNot Known or Reasonably Ascertainable

Industry UsesMonomers

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

1,4-Cyclohexanedicarboxylic acid: ACTIVE

応用分野

使用It is a pharmaceutical intermediate.

上流・下流製品情報

上流原料

テレフタル酸 1,4-シクロヘキサンジカルボン酸ジメチル (cis-, trans-混合物)水素水和物

下流製品

trans-1,4-シクロヘキサンジメタノール 1α,4β-シクロヘキサンジカルボニトリル

サプライヤー100 社

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化合物ノート

読み込み中…

trans-1,4-シクロヘキサンジカルボン酸

基本情報

概要