CAS 77-75-8 3-Methyl-1-pentyn-3-ol (HCID 6494)

概要

Methylpentynol is a ynone.

名称と識別子

優先名称: 3-Methyl-1-pentyn-3-ol
IUPAC: 3-methylpent-1-yn-3-ol
現地名: 3-メチル-1-ペンチン-3-オール
英語名: 3-Methyl-1-pentyn-3-ol
分子式: C6H10O
分子量: 98.14

名称と別名

3-Methyl-1-pentyn-3-olMeparfynol77-75-8Methylpentynol3-Methylpent-1-yn-3-olMethylparafynolSeralAllotropalDormidinDormigenDormiphenDormison

名称をさらに表示

3-メチル-1-ペンチン-3-オール(S)-1-メチル-1-エチルプロパルギルアルコール(3R)-3-メチル-1-ペンチン-3-オールヘキソフェンペルロパールオブリボンドルモサンペンタドルム[R,(-)]-3-メチル-1-ペンチン-3-オールドルミフェン1-エチル-1-メチル-2-プロピン-1-オールドルミジンメパルフィノールアロトロパール(-)-メチルパラフィノールアプリドール3-メチル-4-ペンチン-3-オールドルミゲンドルミソンセラールBDHUTILDalgolComesaOlosotSDR9C1Dorison

DormosanFormisonImnudormMelpintolPentadormPerlopalSomnesinApridol

データベース識別子

CAS: 77-75-8
PubChem CID: 6494
DTXSID: DTXSID5021756
ChEMBL: CHEMBL501613
ChEBI: CHEBI:134752
UNII: B017BC5B1N
EC Number: 201-055-5
Nikkaji: J4.212I

物性

構造計算による物性

XLogP: 0.8
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 7
形式電荷: 0
複雑度: 98

実験および物理化学的性質

Drugs · 2 件

DEA NFLIS-Drug Category -> Depressants and Tranquilizers

Pharmaceuticals -> Hypnotics

PolymersOther Classes -> Alcohols and Polyols, Other

Vapor Pressure5.25 [mmHg]

Physical DescriptionLiquid with an acrid odor; [Merck Index] Clear slightly yellow liquid; [Acros Organics MSDS]

物理化学的性質

融点: -30 °C · -30 °C
沸点: 121 · 121-122 °C(lit.)
比重(密度): 0.866 g/mL · 0.866 g/mL at 25 °C(lit.)
蒸気密度: 3 · 3 (vs air)
蒸気圧: 6.5 mm · 6.5 mm Hg ( 20 °C)
屈折率: 20 · n20/D 1.431(lit.)
闪点: 80 °F · 80 °F
貯蔵温度: Flammables area
溶解性: セロソルブ：混和性
酸解離定数(Pka): 13.34 · 13.34±0.29(Predicted)
外見: clear liquid
色: Colorless to Light yellow
爆発限界(explosive limit): 1.8 · 1.8-16.0%(V)
Merck: 13 · 13,5870
BRN: 969340 · 969340
Henry's Law Constant: 9.9 · 9.9×10-1 mol/(m3Pa) at 25℃, Hilal et al. (2008)
CAS データベース: 77 · 77-75-8(CAS DataBase Reference)
NISTの化学物質情報: Meparfynol(77-75-8)
EPAの化学物質情報: 3 · 3-Methyl-1-pentyn-3-ol (77-75-8)

化学的性質

化学的特性Clear slightly yellow liquid or low melting solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (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.

危険有害性情報

Regulatory Information · 3 件

Chemical: 1-Pentyn-3-ol, 3-methyl-

Status: Active Update: 07-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/11071

3-Methyl-1-pentyn-3-ol: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

Causes somnolence and convulsions in subcutaneous lethal-dose studies of mice; [RTECS] May cause serious eye injury; Harmful by ingestion; [ECHA REACH Registrations] May cause irritation and CNS depression; Harmful by ingestion; [Acros Organics MSDS]

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk: 1
tsca: TSCA listed
rtecs: SC4900000
ridadr: UN 1986 3/PG 3
毒性: LD50 orally in mice, rats, guinea pigs: 600-900 mg/kg (Margolin)
hs_code: 29280090
risk_code: 10-22-51/53-2017/10/22
化審法: (2)-264
消防法: 危-4-2-III
hazard_code: Xn,F+
safety_code: 23-36-61
hazard_class: 3
packing_group: III
危険度評価（NFPA 704基準/消防庁データ）: 人的[青]=1

化学と産業

薬理情報

ATC Code · 2 件

N - Nervous system

QN - Nervous system

用途と製造

UsesUsed as a hypnotic and sedative; [Merck Index] Used as an intermediate; [ECHA REACH Registrations]

General Manufacturing Information1-Pentyn-3-ol, 3-methyl-: ACTIVE

応用分野 · 1 件

使用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).