기본 정보
- 표준 SMILES
CCC(C)C(=O)O- InChIKey
WLAMNBDJUVNPJU-UHFFFAOYSA-N- 분자식
- C5H10O2
- 평균 분자량
- 102.13 g/mol
- 단동위원소 질량
- 102.06807956
이름 및 식별자
- 우선 이름
- 2-Methylbutanoic Acid
- IUPAC
- 2-methylbutanoic acid
- 현지명
- 메틸(디엘-2)부틸산
- 영어명
- Methylbutyric acid
- 분자식
- C5H10O2
- 분자량
- 102.13
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- 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
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 68
실험 및 물리화학적 성질
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
물리화학적 성질
- 녹는점
- -70 °C · -70°C
- 끓는 점
- 176 · 176-177 °C(lit.)
- 밀도
- 0.936 g/mL · 0.936 g/mL at 25 °C(lit.)
- 증기압
- 0.5 mm · 0.5 mm Hg ( 20 °C)
- 굴절률
- 20 · n20/D 1.405(lit.)
- FEMA
- 2695 · 2695 | 2-METHYLBUTYRIC ACID
- 인화점
- 165 °F · 165 °F
- 산도 계수 (pKa)
- 4.8 · 4.8(at 25℃)
- NIST
- 2 · 2-Methylbutyric acid(600-07-7)
- EPA
- 2 · Butanoic acid, 2-methyl-(600-07-7)
안전 및 규제
GHS 분류
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.
유해성 정보
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%)
규제 정보
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
안전 데이터
- 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
- 포장분류
- III
- 위험 등급
- 8
- 기존화학 물질
- KE-23669
- F 고인화성물질
- 13
화학 및 산업
약리 정보
용도 및 제조
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
상·하류 제품 정보
상류 원료
하류 제품
공급사27 곳
관련 반응
연결된 노트
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