1-Octyn-3-ol

HCID 13166CAS 818-72-4

기본 정보

표준 SMILES: C#CC(O)CCCCC
InChIKey: VUGRNZHKYVHZSN-UHFFFAOYSA-N
분자식: C8H14O
평균 분자량: 126.2 g/mol
단동위원소 질량: 126.10446507

이름 및 식별자

우선 이름: 1-Octyn-3-ol
IUPAC: oct-1-yn-3-ol
영어명: 1-Octyn-3-ol
분자식: C8H14O
분자량: 126.2

이름 및 동의어

1-OCTYN-3-OL818-72-4Oct-1-yne-3-olDG52FEN1K13-hydroxyoct-1-yne(1)-Oct-1-yn-3-olEINECS 212-455-4EINECS 253-713-6DTXSID7022124BRN 10986421-ethynyl-1-hexanol(rs)-1-octyn-3-ol

이름 더 보기

Octyn-31-OCTYNOL-31-0ctyn-3-0l1-pentyne-3-ol1-Ethynyl-3-ol1-Octyn-3-ol>1-Octyn-3-ol,98%

3-01-00-01996 (Beilstein Handbook Reference)DTXCID602124Oct1yne3ol(1)Oct1yn3olRefChem:435221(+-)-1-OCTYN-3-OLoct-1-yn-3-ol1-Octyne-3-ol

데이터베이스 식별자

CAS: 818-72-4
PubChem CID: 13166
DTXSID: DTXSID7022124
ChEMBL: CHEMBL3182633
UNII: DG52FEN1K1
EC Number: 212-455-4
Nikkaji: J193.210A

물성

구조 계산 물성

XLogP: 2
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 4
무거운 원자 수: 9
형식 전하: 0
복잡도: 98.4

실험 및 물리화학적 성질

PolymersOther Classes -> Alcohols and Polyols, Other

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: -60 °C · -60 °C
끓는 점: 83 °C/19 · 83 °C/19 mmHg (lit.)
밀도: 0.864 g/mL · 0.864 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.441(lit.)
인화점: 147 °F · 147 °F
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 3.4 g/L · 3.4g/L
산도 계수 (pKa): 13.41 · 13.41±0.20(Predicted)
물리적 상태: 투명한 액체
색상: Colorless to Light yellow to Light orange
수용성: 3.4 g/L · 3.4g/L(20℃)
BRN: 1098642 · 1098642
InChI: 1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3
InChIKey: VUGRNZHKYVHZSN-UHFFFAOYSA-N
SMILES: CCCCCC(O)C#C
LogP: 2.09 · 2.090 (est)
NIST: 1 · 1-Octyn-3-ol(818-72-4)
EPA: 1 · 1-Octyn-3-ol (818-72-4)

화학적 성질

clear colorless to yellowish liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1-Octyn-3-ol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; Toxic by ingestion; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: RI2737000
ridadr: 2810
독성: LD50 orl-mus: 460 mg/kg THERAP 11,692,56
HS 번호: 29052990
risk_code: 22-36/37/38-20/21/22
hazard_code: Xn
safety_code: 36/37-37/39-26-36
포장분류: III
위험 등급: 6.1(b)
기존화학 물질: KE-26784
F 고인화성물질: 9-23
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing Information1-Octyn-3-ol: ACTIVE

응용 분야

용도1-Octyn-3-ol was used in the synthesis of synthetic tricolorin A which is an organic chemical.

일반 설명1-Octyn-3-ol is a racemic intermediate formed during the synthesis of enantiomerically pure secondary alcohols with sterically similar substituents.