1,2,4,5-シクロヘキサンテトラカルボン酸

1,2,4,5-Cyclohexanetetracarboxylic Acid

HCID 2834946

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 15383-49-0
標準SMILES: O=C(O)C1CC(C(=O)O)C(C(=O)O)CC1C(=O)O
InChIKey: ZPAKUZKMGJJMAA-UHFFFAOYSA-N
分子式: C10H12O8
平均分子量: 260.2 g/mol
単同位体質量: 260.05321734

名称と識別子

優先名称: 1,2,4,5-Cyclohexanetetracarboxylic Acid
IUPAC: cyclohexane-1,2,4,5-tetracarboxylic acid
現地名: 1,2,4,5-シクロヘキサンテトラカルボン酸
英語名: CYCLOHEXANE-1 2 4 5-TETRACARBOXYLIC ACI&
分子式: C10H12O8
分子量: 260.2

名称と別名

15383-49-01,2,4,5-Cyclohexanetetracarboxylic AcidDTXSID60385426RefChem:214801DTXCID70336449625-764-8cyclohexane-1,2,4,5-tetracarboxylic acidMFCD00435556C10H12O8SCHEMBL65025CHEBI:1910871,2,4,5-cyclohexanetetracarboxylic

名称をさらに表示

1,2,4,5-シクロヘキサンテトラカルボン酸シクロヘキサン-1，2，4，5-テトラカルボン酸1,2,4,5-cyclohexanetracarboxylic acid1,2,4,5-CyclohexanetetracarboxylicAciCyclohexane-2,4,5-tetracarboxylic AcidCYCLOHEXANE-1 2 4 5-TETRACARBOXYLIC ACI&1,2,4,5-Cyclohexanetetracarboxylic Acid >cyclohexane-1,2,4,5-tetracarboxylic acid, mixture of cis and transCyclohexane-1,2,4,5-tetracarboxylic acid, mixture of cis and trans

DS-7284cyclohexane-1,2,4,5-tetracarboxylicacidCS-0155472EU-0071256CYCLOHEXANE-1 2 4 5-TETRACARBOXYLIC ACICBDivE_010490FT-0753730Cambridge id 5224166

データベース識別子

CAS: 15383-49-0
PubChem CID: 2834946
DTXSID: DTXSID60385426
ChEBI: CHEBI:191087
EC Number: 625-764-8
Nikkaji: J1.834.699K

物性

構造計算による物性

XLogP: -1.2
極性表面積: 149 Å²
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: 4
重原子数: 18
形式電荷: 0
複雑度: 327

物理化学的性質

融点: 220 °C · >220 °C(lit.)
沸点: 549.1 · 549.1±50.0 °C(Predicted)
比重(密度): 1.673 · 1.673
貯蔵温度: Sealed in dry,Room Temperature
水溶解度: Soluble in water
外見: powder to crystal
酸解離定数(Pka): 2.98 · 2.98±0.44(Predicted)
色: White to Almost white
InChI: InChI=1S/C10H12O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h3-6H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKey: ZPAKUZKMGJJMAA-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CC(C(O)=O)C(C(O)=O)CC1C(O)=O
CAS データベース: 15383 · 15383-49-0

化学的性質

化学的特性White crystal

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.