헥신(1-)-3-올

Propylethinylcarbinol

HCID 7746CAS 105-31-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C#CC(O)CCC
InChIKey: LTFTWJYRQNTCHI-UHFFFAOYSA-N
분자식: C6H10O
평균 분자량: 98.14 g/mol
단동위원소 질량: 98.07316494

이름 및 식별자

우선 이름: Propylethinylcarbinol
IUPAC: hex-1-yn-3-ol
현지명: 헥신(1-)-3-올
영어명: 1-HEXYN-3-OL
분자식: C6H10O
분자량: 98.14

이름 및 동의어

1-HEXYN-3-OLhex-1-yn-3-olPropylethinylcarbinol1-Hexyne-3-ol1-Propylpropargyl alcohol3-Hydroxy-1-hexyneDTXSID4051536R9B2WH0KBLEINECS 203-286-7NSC 244896BRN 1739419AI3-25134

이름 더 보기

헥신(1-)-3-올1-헥신-3-올1-헥신-3-OLHexyn-3Hexynol3-Hydroxyhexyne1-Hexyn-3-ol>1-HEXYN-3-OL 95+%

NSC-244896(RS)-1-HEXYN-3-OLDTXCID50300884-01-00-02234 (Beilstein Handbook Reference)RefChem:869848(+-)-1-HEXYN-3-OL(+-)-3-HYDROXYHEX-1-YNE203-286-7

데이터베이스 식별자

CAS: 105-31-7
PubChem CID: 7746
DTXSID: DTXSID4051536
UNII: R9B2WH0KBL
EC Number: 203-286-7
Nikkaji: J49.445C

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 77.4

물리화학적 성질

녹는점: -80 °C · -80°C
끓는 점: 118 °C · 118 °C
밀도: 0.873 g/mL · 0.873 g/mL at 25 °C
굴절률: 20 · n20/D 1.431
인화점: 117 °F · 117 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
산도 계수 (pKa): 13.28 · 13.28±0.20(Predicted)
색상: Colorless to Light orange to Yellow
BRN: 1739419 · 1739419
InChI: InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3
InChIKey: LTFTWJYRQNTCHI-UHFFFAOYSA-N
SMILES: C#CC(O)CCC
EPA: 1 · 1-Hexyn-3-ol (105-31-7)

화학적 성질

Light-yellow liquid; strong odor. Slightly soluble in water; miscible with most hydrocarbons, chlorinated solvents, ketones, alcohols, and glycols.

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P262, P264, P264+P265, P270, P280, P301+P316, P302+P352, P303+P361+P353, P305+P354+P338, P316, P317, P321, P330, P361+P364, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: 1-Hexyn-3-ol

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

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: MR0181000
ridadr: UN 2929 6.1/PG 1
독성: mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00219,
HS 번호: 29052900
risk_code: 10-25-27-41
hazard_code: T+
safety_code: 26-28-36/37/39-45
포장분류: III
위험 등급: 3
기존화학 물질: KE-19942
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

General Manufacturing Information1-Hexyn-3-ol: ACTIVE

응용 분야

용도1-Hexyn-3-ol may be used in the synthesis of racemic 3-hydroxy-2-hexanone. It may also be used in the preparation of 1,2,3-triazoles.

일반 설명1-Hexyn-3-ol is a terminal propargylic alcohol. It undergoes microwave-accelerated coupling-isomerization reaction (MACIR) with (hetero)aryl halides to afford the corresponding enone.