1-에틴일시클로헥산올

1-Ethynylcyclohexanol

HCID 6525CAS 28652-54-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C#CC1(O)CCCCC1
InChIKey: QYLFHLNFIHBCPR-UHFFFAOYSA-N
분자식: C8H12O
평균 분자량: 124.18 g/mol
단동위원소 질량: 124.088815

개요

See also: Cyclohexanol, ethynyl- (annotation moved to).

이름 및 식별자

우선 이름: 1-Ethynylcyclohexanol
IUPAC: 1-ethynylcyclohexan-1-ol
현지명: 1-에틴일시클로헥산올
영어명: 1-Ethynyl-1-cyclohexanol
분자식: C8H12O
분자량: 124.18

이름 및 동의어

1-Ethynyl-1-cyclohexanol1-Ethynylcyclohexanol78-27-31-Ethynylcyclohexan-1-olEthynylcyclohexanolCYCLOHEXANOL, 1-ETHYNYL-(1-Hydroxycyclohexyl)ethyne1-Ethynyl-1-hydroxycyclohexaneDTXSID0021757NSC 8194EINECS 201-100-9BRN 0471404

이름 더 보기

1-에틴일시클로헥산올1-에티닐-1-시클로헥사놀1-ETHINYL-1-CYCLOHEXANOLHCC-OH-1-cycLnsc8194ohexanoL1-EthynyL

1-Hydroxy-1-ethynylcyclohexaneAI3-070646RV04025EHNSC-8194DTXCID801757EC 201-100-94-06-00-00348 (Beilstein Handbook Reference)1Ethynyl1cyclohexanol

데이터베이스 식별자

CAS: 28652-54-2、78-27-3
PubChem CID: 6525
DTXSID: DTXSID0021757
ChEMBL: CHEMBL394631
UNII: 6RV04025EH
EC Number: 201-100-9、249-123-3
Nikkaji: J55.435I

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 134

실험 및 물리화학적 성질

PolymersOther Classes -> Alcohols and Polyols, Other

SpringerMaterials PropertiesOptical coefficient

LogP1.73

Vapor Pressure0.13 [mmHg]

Food Contact Substances · 4건

FCS -> FDA Cumulative Estimated Daily Intake (CEDI)

FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications

Physical Description · 2건

Other Solid

White crystalline solid with a slight odor; mp = 30-33 deg C; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 30 · 30-33 °C(lit.)
끓는 점: 180 °C · 180 °C(lit.)
밀도: 0.967 g/mL · 0.967 g/mL at 25 °C(lit.)
증기압: 1 mm · <1 mm Hg ( 20 °C)
굴절률: 1.481 · 1.481-1.484
인화점: 163 °F · 163 °F
저장 조건: 30 °C · Store below +30°C.
용해도: 10 g/L · 10g/L(20°C)
물리적 상태: 녹은 후에 액체
산도 계수 (pKa): 13.34 · 13.34±0.20(Predicted)
색상: 무색투명~연황색
수소이온지수(pH): 7 · 7 (1g/l, H2O, 20℃)
폭발한계: 1.3 · 1.3-8.7%(V)
수용성: 10 g/L · 10g/L(20℃)
BRN: 471404 · 471404
InChI: 1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2
InChIKey: QYLFHLNFIHBCPR-UHFFFAOYSA-N
SMILES: OC1(CCCCC1)C#C
LogP: 1.49 at · 1.49 at 25℃
NIST: 1 · Cyclohexanol, 1-ethynyl-(78-27-3)
EPA: 1 · Cyclohexanol, 1-ethynyl- (78-27-3)

화학적 성질

Colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (99.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 268 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 4건

Chemical: Cyclohexanol, 1-ethynyl-

Cyclohexanol, 1-ethynyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanol, 1-ethynyl- 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)

Status: Active Update: 07-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/10699

1-ethynylcyclohexanol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryA mild skin irritant; Oral LD50 (rat) = 600 uL/kg; Dermal LD50 (rabbit) = 1 mL/kg; [RTECS] A strong eye irritant; Harmful by ingestion; Toxic by skin absorption; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (99.6%)

안전 데이터

wgk: 1
tsca: TSCA listed
rtecs: GV9100000
ridadr: UN 2811 6.1/PG 3
독성: LD50 orally in Rabbit: 583 mg/kg LD50 dermal Rabbit 973 mg/kg
HS 번호: 29061900
risk_code: 21/22-36-36/37/38-20/21/22-36/38
hazard_code: Xn,Xi
safety_code: 36/37-36/37/39-26-36-22
포장분류: III
위험 등급: 6.1
기존화학 물질: KE-14086
자연 발화 온도: 365 °C
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

용도 및 제조

UsesUsed as an industrial processing aid, intermediate, and laboratory reagent; [ExPub: ECHA REACH Registrations]

U.S. Production2023: <50,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2건

All Other Basic Organic Chemical Manufacturing

Cyclohexanol, 1-ethynyl-: ACTIVE

응용 분야 · 1건

용도1-Ethynyl-1-cyclohexanol (ECHO) can undergo acetylation in the presence of a catalytic amount of ruthenium chloride at room temperature. It can be used to synthesize novel organotellurium(IV) compounds with potent inhibitory activity towards Cathepsin B. The polymerization of ECHO by transition metal catalysts leads to the formation of poly(ECHO). It can also react with transition metal hydride complexes to form vinyl derivatives by inserting into the M-H bonds.