1,2,4-부탄트리올

1,2,4-부탄트리올 · 1,2,4-부탄트리올(1,2,4-BUTANETRIOL) · 1,2,4-뷰테인트라이올 · butane-1,2,4-triol · (±)-1,2,4-Butanetriol · Q2YQ1Q · triol124 · NSC 60197

https://huagongshe.com/ko/chemical/18302

식별자 및 물리적 특성

CAS No.	3068-00-6
분자식	C4H10O3
평균 분자량	106.12 g/mol
단동위원소 질량	106.06299418 g/mol
SMILES	OCCC(O)CO
InChIKey	ARXKVVRQIIOZGF-UHFFFAOYSA-N
PubChem CID	18302
ChEMBL	CHEMBL1356759
ChEBI	CHEBI:88063
EC No.	221-323-5
DTXSID	DTXSID8044416
현지명	1,2,4-부탄트리올

화학 및 물리적 성질

XLogP	-1.4
극성 표면적	60.7
수소 결합 공여자 수	3
수소 결합 수용자 수	3
회전 가능 결합 수	3
무거운 원자 수	7
형식 전하	0
복잡도	37.9
Polymers	Other Classes -> Alcohols and Polyols, Other
Physical Description	LiquidColorless to yellow liquid, miscible in water[MSDSonline]
녹는점	-20°C
끓는 점	190-191 °C18 mm Hg(lit.)
밀도	1.19 g/mL at 25 °C(lit.)
굴절률	n20/D 1.473(lit.)
인화점	188°C
저장 조건	under inert gas (nitrogen or Argon) at 2-8°C
용해도	에 용해됨DMSO, 물
물리적 상태	기름
pKa(산도 계수)	14.02±0.20(Predicted)
색상	투명 무색
BRN	1733456
헨리 상수	7.1×105 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI	1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2
InChIKey	ARXKVVRQIIOZGF-UHFFFAOYSA-N
SMILES	OCCC(O)CO
NIST	HOCH2CH(OH)CH2CH2OH(3068-00-6)
EPA	1,2,4-Butanetriol (3068-00-6)

화학적 성질

clear yellow to slightly brownish liquid

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 1.1% (1 of 92) of reports.WarningH315 (98.9%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 92 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	1,2,4-Butanetriol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2,4-Butanetriol 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)1,2,4-Butanetriol: Does not have an individual approval but may be used under an appropriate group standard
유해성 요약	An irritant[MSDSonline]
Hazard Classes and Categories	Skin Irrit. 2 (98.9%)
수질 위해 등급(WGK)	1
TSCA 등재 상태	TSCA listed
RTECS 번호	EK7176000
관세 코드	29054990
위험 문구(R)	36/37/38-20/21/22
위험 표시	Xi,Xn
안전 문구(S)	26-36
기존화학 물질	KE-03837
위험 등급	Eye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	10 - Combustible liquids

용도

1,2,4-Butanetriol was used as starting reagent during the synthesis of a series of quaternary ammonium lipids. It was also used in the synthesis of (-)-γ-amino-8-hydroxy butyric acid (GABOB), antiepileptic and hypotensive drug.