rac-(2R*)-2-メチルブタン酸
2-Methylbutanoic Acid
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
116-53-0- 標準SMILES
CCC(C)C(=O)O- InChIKey
WLAMNBDJUVNPJU-UHFFFAOYSA-N- 分子式
- C5H10O2
- 平均分子量
- 102.13 g/mol
- 単同位体質量
- 102.06807956
概要
2-methylbutyric acid is a methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of a 2-methylbutyrate.
名称と識別子
- 優先名称
- 2-Methylbutanoic Acid
- IUPAC
- 2-methylbutanoic acid
- 現地名
- rac-(2R*)-2-メチルブタン酸
- 英語名
- Methylbutyric acid
- 分子式
- C5H10O2
- 分子量
- 102.13
名称と別名
2-Methylbutanoic acid116-53-02-METHYLBUTYRIC ACIDDL-2-Methylbutyric acidButanoic acid, 2-methyl-Ethylmethylacetic acidMethylethylacetic acid2-Methybutyric acidalpha-Methylbutyric acidFEMA No. 2695DTXSID5021621PX7ZNN5GXK
名称をさらに表示
DL-2-メチル酪酸rac-(R*)-2-メチルブタン酸(±)-2-メチル酪酸rac-(R*)-2-メチル酪酸DL-エチルメチル酢酸rac-(2R*)-2-メチルブタン酸(±)-α-メチル酪酸メチル酪酸, DL-2-FEMA 2695MethylbutyricAciCARBOXYLIC ACID C5RARECHEM AL BO 0094DL-2-METHYBUTYRICACIDMETHYLETHYL ACETIC ACIDEthylmethyl-laceticacid
NSC-7304DTXCID301621CHEBI:37070RefChem:910087204-145-2209-982-7Methylbutyric acid2-Methyl butyric acid
データベース識別子
- CAS
116-53-0、600-07-7、9007-16-3- PubChem CID
- 8314
- DTXSID
DTXSID5021621- ChEMBL
CHEMBL1160012- ChEBI
CHEBI:37070- UNII
- PX7ZNN5GXK
- EC Number
- 204-145-2、209-982-7
- Nikkaji
- J2.000A
物性
構造計算による物性補完中
- XLogP
- 1.2
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 68.5
実験および物理化学的性質
DrugsPharmaceuticals
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
FragrancesFragrance Ingredient (2-Methylbutyric acid) -> IFRA transparency List
LogP
1.18
1.18
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.932-0.936
Flavoring AgentsEU Flavoring substances
Solubility
45 mg/mL at 20 °C
1 ml in 1 ml 95% alcohol (in ethanol)
Boiling Point
176.00 to 177.00 °C. @ 760.00 mm Hg
176 °C
Refractive Index1.404-1.408
Physical Description
Liquid
Solid
colourless to pale yellow liquid
Collision Cross Section123.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5021621]
物理化学的性質
- 融点
- -70 °C · -70°C
- 沸点
- 176 · 176-177 °C(lit.)
- 比重(密度)
- 0.936 g/mL · 0.936 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.5 mm · 0.5 mm Hg ( 20 °C)
- 屈折率
- 20 · n20/D 1.405(lit.)
- FEMA
- 2695 · 2695 | 2-METHYLBUTYRIC ACID
- 闪点
- 165 °F · 165 °F
- 酸解離定数(Pka)
- 4.8 · 4.8(at 25℃)
- CAS データベース
- 600 · 600-07-7(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Methylbutyric acid(600-07-7)
- EPAの化学物質情報
- 2 · Butanoic acid, 2-methyl-(600-07-7)
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
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1864) of reports.
Danger
H302 (99.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1864 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, 2-methyl-
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 2-methyl- 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)
REACH registered substance: 2-methylbutyric acid (EC: 204-145-2)
2-Methylbutyric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Met. Corr. 1 (100%)
Acute Tox. 4 (99.8%)
安全データ
- F
- 13
- wgk
- 1
- rtecs
- EK7897000
- ridadr
- UN 3265 8/PG 3
- risk_code
- 21/22-34
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- III
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
U.S. Production2023: 1,000,000 - <8,500,000 lb
Industry UsesSolvent
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Agriculture, Forestry, Fishing and Hunting
Butanoic acid, 2-methyl-: ACTIVE
上流・下流製品情報
上流原料
下流製品
関連反応
26 件
化合物ノート
読み込み中…