基本情報
- 標準SMILES
CC(CC(=O)O)CC(=O)O- InChIKey
XJMMNTGIMDZPMU-UHFFFAOYSA-N- 分子式
- C6H10O4
- 平均分子量
- 146.14 g/mol
- 単同位体質量
- 146.0579088
概要
3-methylglutaric acid is an alpha,-dicarboxylic acid that is glutaric acid substituted at position 3 by a methyl group. It has a role as a metabolite. It is functionally related to a glutaric acid.
名称と識別子
- 優先名称
- 3-Methylglutaric acid
- IUPAC
- 3-methylpentanedioic acid
名称と別名
3-METHYLGLUTARIC ACID626-51-73-Methylpentanedioic acidPentanedioic acid, 3-methyl-beta-Methylglutaric acid3Q0P190C7BNSC-14870CHEBI:68566DTXSID50211649RefChem:94904DTXCID30134140210-951-5
名称をさらに表示
Methylglutaric acid3-methyl-pentanedioic acidMFCD00002727.beta.-Methylglutaric acid3-Methylpentanedioic--d4 Acid3-Methylpropane-1,3-dicarboxylic acid3-Methylglutaricacidb-Methylglutaric acid
データベース識別子
- CAS
626-51-7- PubChem CID
- 12284
- DTXSID
DTXSID50211649- ChEBI
CHEBI:68566- UNII
- 3Q0P190C7B
- EC Number
- 210-951-5
- Nikkaji
- J96.141H
物性
構造計算による物性
- XLogP
- 0.1
- 極性表面積
- 74.6 Ų
- 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
- 4
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 125
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
Melting Point80 - 82 °C
Physical DescriptionSolid
Collision Cross Section
125.5 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
122.88 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
126.3 Ų [M-H]-
安全と法規制
GHS分類
GHS Classification
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
化学と産業
薬理情報
Tissue LocationsProstate
Cellular LocationsExtracellular
関連反応
2 件
関連ノート
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