rac-(2R*)-2-メチルブタン酸

2-Methylbutanoic Acid

HCID 8314CAS 116-53-0

基本情報

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

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、151687-96-6、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

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

実験および物理化学的性質

LogP1.18
Density0.932-0.936
Solubility · 2 件

45 mg/mL at 20 °C

1 ml in 1 ml 95% alcohol (in ethanol)

Boiling Point · 2 件

176.00 to 177.00 °C. @ 760.00 mm Hg

176 °C

Refractive Index1.404-1.408
Physical Description · 3 件

Liquid

Solid

colourless to pale yellow liquid

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

安全と法規制

GHS分類

GHS Classification · 6 件

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];H312 (99.8%): Harmful in contact with skin [Warning Acute toxicity, dermal];H314 (> 99.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (83.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

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.;Reported as not meeting GHS hazard criteria per 1 of 1864 reports by companies.;There are 19 notifications provided by 1863 of 1864 reports by companies with hazard statement code(s).;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.

危険有害性情報

Regulatory Information · 5 件

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)

Status: Active Update: 24-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24166

2-Methylbutyric acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 2 件

Met. Corr. 1 (100%);Acute Tox. 4 (100%);Acute Tox. 4 (100%);Skin Corr. 1C (100%);Eye Dam. 1 (100%)

Acute Tox. 4 (99.8%);Acute Tox. 4 (99.8%);Skin Corr. 1B (> 99.9%);Eye Dam. 1 (83.6%)

法規制情報

Regulatory Information · 5 件

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)

Status: Active Update: 24-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24166

2-Methylbutyric acid: Does not have an individual approval but may be used under an appropriate group standard

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

化学と産業

薬理情報

Cellular LocationsExtracellular;Membrane

用途と製造

U.S. Production2023: 1,000,000 - <8,500,000 lb;2022: 8,500,000 - <25,000,000 lb;2021: 1,000,000 - <8,500,000 lb;2020: 1,000,000 - <8,500,000 lb
Industry UsesSolvent;Fuel agents;Intermediate
Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2 件

Agriculture, Forestry, Fishing and Hunting;Petroleum Lubricating Oil and Grease Manufacturing;All Other Basic Organic Chemical Manufacturing

Butanoic acid, 2-methyl-: ACTIVE

サプライヤー27 社

山西锦洋药用辅料有限公司18234787927
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

関連反応

26 件

関連ノート

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