3-메틸-1-펜틴-3-올

3-메틸-1-펜틴-3-올 · BDH · methylpentynol · 3-Methylpent-1-yn-3-ol · UTIL · Seral · Dalgol · Comesa

식별자 및 물리적 특성

CAS No.	77-75-8
분자식	C6H10O
평균 분자량	98.14 g/mol
단동위원소 질량	98.07316494 g/mol
SMILES	C#CC(C)(O)CC
InChIKey	QXLPXWSKPNOQLE-UHFFFAOYSA-N
PubChem CID	6494
ChEMBL	CHEMBL501613
ChEBI	CHEBI:134752
EC No.	201-055-5
DTXSID	DTXSID5021756
현지명	3-메틸-1-펜틴-3-올

화학 및 물리적 성질

XLogP	0.8
극성 표면적	20.2
수소 결합 공여자 수	1
수소 결합 수용자 수	1
회전 가능 결합 수	2
무거운 원자 수	7
형식 전하	0
복잡도	98
의약품	DEA NFLIS-Drug Category -> Depressants and TranquilizersPharmaceuticals -> Hypnotics
Polymers	Other Classes -> Alcohols and Polyols, Other
증기압	5.25 [mmHg]6.5 mm Hg ( 20 °C)
Physical Description	Liquid with an acrid odor[Merck Index] Clear slightly yellow liquid[Acros Organics MSDS]
녹는점	-30 °C
끓는 점	121-122 °C(lit.)
밀도	0.866 g/mL at 25 °C(lit.)
증기 밀도	3 (vs air)
굴절률	n20/D 1.431(lit.)
인화점	80 °F
저장 조건	Flammables area
용해도	셀로솔브: 혼합 가능
pKa(산도 계수)	13.34±0.29(Predicted)
물리적 상태	투명한 액체
색상	무색~연황색
폭발한계	1.8-16.0%(V)
Merck	13,5870
BRN	969340
헨리 상수	9.9×10-1 mol/(m3Pa) at 25℃, Hilal et al. (2008)
NIST	Meparfynol(77-75-8)
EPA	3-Methyl-1-pentyn-3-ol (77-75-8)

화학적 성질

Clear slightly yellow liquid or low melting solid

안전 및 규제

기존화학 물질
GHS 분류	DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P273, P280, P301+P317, P303+P361+P353, P305+P351+P338, P305+P354+P338, P317, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 170 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Chemical: 1-Pentyn-3-ol, 3-methyl-Status: Active Update: 07-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/110713-Methyl-1-pentyn-3-ol: Does not have an individual approval but may be used under an appropriate group standard
유해성 요약	Causes somnolence and convulsions in subcutaneous lethal-dose studies of mice[RTECS] May cause serious eye injuryHarmful by ingestion[ECHA REACH Registrations] May cause irritation and CNS depression[Acros Organics MSDS]
Hazard Classes and Categories	Flam. Liq. 3 (100%)
유해 작용	Neurotoxin - Acute solvent syndrome
수질 위해 등급(WGK)	1
TSCA 등재 상태	TSCA listed
RTECS 번호	SC4900000
운송 번호(UN)	UN 1986 3/PG 3
독성	LD50 orally in mice, rats, guinea pigs: 600-900 mg/kg (Margolin)
관세 코드	29280090
위험 문구(R)	10-22-51/53-2017/10/22
위험 표시	Xn,F+
안전 문구(S)	23-36-61
포장분류	III
위험 등급	3

용도

Stabilizer in chlorinated solvents, viscousreducer, electroplating brightener, intermediate insyntheses of hypnotics and isoprenoid chemicals,solvent for polyamide resins, acid inhibitor, preven-tion of hydrogen embrittlement, medicine (soporificand anesthetic).