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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 68
実験および物理化学的性質
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
Physical Description
Liquid
Solid
colourless to pale yellow liquid
Kovats Retention Index
839;842;838;866;890;890;818;818;815;869.5;818;830;819;861;818;846;813;842;829;896
886.2;850;878;846;867;875;873;878;879;846;870;876;868;857;876;854;846;858;872;838
1682;1657;1660;1648;1660;1687;1693;1658;1683;1682;1671;1700;1706;1662;1703;1675;1657;1686;1655;1705
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
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];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
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
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
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
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- III
化学と産業
薬理情報
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Agriculture, Forestry, Fishing and Hunting;Petroleum Lubricating Oil and Grease Manufacturing;All Other Basic Organic Chemical Manufacturing
Butanoic acid, 2-methyl-: ACTIVE
上流・下流製品情報
上流原料
下流製品
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