3-メチルアジピン酸

(+-)-3-Methyladipic acid

HCID 12292

基本情報

CAS: 3058-01-3
標準SMILES: CC(CCC(=O)O)CC(=O)O
InChIKey: SYEOWUNSTUDKGM-UHFFFAOYSA-N
分子式: C7H12O4
平均分子量: 160.17 g/mol
単同位体質量: 160.07355886

概要

3-methyladipic acid is an alpha,-dicarboxylic acid that is adipic acid substituted with a methyl group at position C-3. It has a role as a human urinary metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is functionally related to an adipic acid. It is a conjugate acid of a 3-methyladipate and a 3-methyladipate(2-).

名称と識別子

優先名称: (+-)-3-Methyladipic acid
IUPAC: 3-methylhexanedioic acid
現地名: 3-メチルアジピン酸
英語名: 3-Methyladipic acid
分子式: C7H12O4
分子量: 160.17

名称と別名

3-METHYLADIPIC ACID3058-01-3CHEBI:68503RefChem:390675(+-)-3-Methyladipic acid221-293-33-METHYLHEXANEDIOIC ACIDHexanedioic acid, 3-methyl-Hexanedioic acid,3-methyl-MFCD000028043-methyl-hexanedioic acid(+)-3-Methyladipic acid

名称をさらに表示

3-メチルアジピン酸3-メチルヘキサン二酸(+)-3-メチルアジピン酸3-methyladipate3-methylhexanedioate3-MethyladipicAcid>3-Methyladipic acid,99%3-METHYLADIPIC ACID 99%3-Methyladipic acid,3Methyladipic acid,inhibit,Inhibitor,Endogenous Metabolite,3 Methyladipic acid

61898-58-63-methyl-adipic acidbeta-Methyl-adipic acid(+/-)-3-Methyladipic acid81177-02-83-methyl adipic acid3-Methyladipic acid, 99%SCHEMBL20804

データベース識別子

CAS: 3058-01-3、61898-58-6、623-82-5、626-70-0
PubChem CID: 12292
DTXSID

物性

構造計算による物性

XLogP: 0.4
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: 5
重原子数: 11
形式電荷: 0
複雑度: 153

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]

Collision Cross Section129.01 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

物理化学的性質

融点: 100 · 100-102 °C (lit.)
沸点: 230 °C/30 · 230 °C/30 mmHg (lit.)
比重(密度): 1.197 · 1.197
屈折率: 1.4336 · 1.4336 (estimate)
闪点: 171 °C · 171 °C
貯蔵温度: -20 °C · Store at -20°C
溶解性: 14 mg/ml; · DMF: 14 mg/ml; DMSO: 12 mg/ml; Ethanol: 5 mg/ml; PBS (pH 7.2): 5 mg/ml
酸解離定数(Pka): 4.66 · 4.66±0.10(Predicted)
外見: powder to crystal
色: White to Almost white
水溶解度: 198.7 g/L · 198.7g/L(25.9℃)
InChI: 1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKey: SYEOWUNSTUDKGM-UHFFFAOYSA-N

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 · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29171990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

サプライヤー59 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

化合物ノート

読み込み中…

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基本情報

CAS: 3058-01-3
標準SMILES: CC(CCC(=O)O)CC(=O)O
InChIKey: SYEOWUNSTUDKGM-UHFFFAOYSA-N
分子式: C7H12O4
平均分子量: 160.17 g/mol
単同位体質量: 160.07355886

概要