메틸(디엘-2)부틸산

(+/-)-2-메틸뷰티르산 · 메틸(디엘-2)부틸산 · 2-메틸뷰티르산 · 2-METHYLBUTANOIC ACID · FEMA 2695 · MethylbutyricAci · Methylbutyric acid · CARBOXYLIC ACID C5

https://huagongshe.com/ko/chemical/8314

식별자 및 물리적 특성

CAS No.	116-53-0
분자식	C5H10O2
평균 분자량	102.13 g/mol
단동위원소 질량	102.06807956 g/mol
SMILES	CCC(C)C(=O)O
InChIKey	WLAMNBDJUVNPJU-UHFFFAOYSA-N
PubChem CID	8314
ChEMBL	CHEMBL1160012
ChEBI	CHEBI:37070
EC No.	204-145-2
DTXSID	DTXSID5021621
현지명	메틸(디엘-2)부틸산

화학 및 물리적 성질

XLogP	1.2
극성 표면적	37.3
수소 결합 공여자 수	1
수소 결합 수용자 수	2
회전 가능 결합 수	2
무거운 원자 수	7
형식 전하	0
복잡도	68
LogP(분배 계수)	1.18
밀도	0.932-0.9360.936 g/mL at 25 °C(lit.)
용해도	45 mg/mL at 20 °C1 ml in 1 ml 95% alcohol (in ethanol)
끓는 점	176.00 to 177.00 °C. @ 760.00 mm Hg176 °C176-177 °C(lit.)
굴절률	1.404-1.408n20/D 1.405(lit.)
Physical Description	LiquidSolidcolourless to pale yellow liquid
Kovats Retention Index	839842838866890818815869.5830819861846813829896886.285087886787587387987087686885785485887216821657166016481687169316581683167117001706166217031675168616551705
Collision Cross Section	123.6 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID5021621]
녹는점	-70°C
증기압	0.5 mm Hg ( 20 °C)
FEMA	2695 \| 2-METHYLBUTYRIC ACID
인화점	165 °F
pKa(산도 계수)	4.8(at 25℃)
NIST	2-Methylbutyric acid(600-07-7)
EPA	Butanoic acid, 2-methyl-(600-07-7)

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1864) of reports.DangerH302 (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.
규제 정보	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/241662-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%)Skin Corr. 1C (100%)Eye Dam. 1 (100%)Acute Tox. 4 (99.8%)Skin Corr. 1B (> 99.9%)Eye Dam. 1 (83.6%)
수질 위해 등급(WGK)	1
RTECS 번호	EK7897000
운송 번호(UN)	UN 3265 8/PG 3
위험 문구(R)	21/22-34
위험 표시	C
안전 문구(S)	26-36/37/39-45
포장분류	III
위험 등급	8
기존화학 물질	KE-23669
F 고인화성물질	13