기본 정보
- CAS
13491-79-7- 표준 SMILES
CC(C)(C)C1CCCCC1O- InChIKey
DLTWBMHADAJAAZ-UHFFFAOYSA-N- 분자식
- C10H20O
- 평균 분자량
- 156.26 g/mol
- 단동위원소 질량
- 156.15141526
개요
See also: 2-tert-Butylcyclohexanol, cis- (annotation moved to); Cyclohexanol, 2-(1,1-dimethylethyl)-, (1R,2R)-rel- (annotation moved to).
이름 및 식별자
- 우선 이름
- 2-tert-Butylcyclohexanol
- IUPAC
- 2-tert-butylcyclohexan-1-ol
- 영어명
- 2-tert-Butylcyclohexanol
- 분자식
- C10H20O
- 분자량
- 156.27
이름 및 동의어
2-tert-Butylcyclohexanolo-tert-ButylcyclohexanolCyclohexanol, 2-(1,1-dimethylethyl)-DTXSID40447992-(1,1-dimethylethyl)cyclohexanolortho-tert-ButylcyclohexanolUNII-0T84N6X2PMCyclohexanol, 2-tert-butyl-EINECS 236-806-60T84N6X2PMDTXCID2024799J47.451G
이름 더 보기
VERDOLORTHO TERTIARY BUTYL CYCLOHEXANOLpine hexanolOtb CyclohexanolO-TERT-BUTYL CYCLOHEXANOL4-Tert-Butyl CyclonexanolYLANATALKOHOL-ORTHO CA. 80 P.2-(1,1-dimethylethyl)-cyclohexano2-TERT-BUTYLCYCLOHEXANOL USP/EP/BP
RefChem:89417236-806-6DLTWBMHADAJAAZ-UHFFFAOYSA-N13491-79-72-tert-butylcyclohexan-1-ol2-t-butylcyclohexanolMFCD000014722-(tert-butyl)cyclohexan-1-ol
데이터베이스 식별자
- CAS
13491-79-7、5448-22-6、7214-18-8、98104-30-4- PubChem CID
- 26068
- DTXSID
DTXSID4044799- ChEMBL
CHEMBL3184925- EC Number
- 236-806-6
- Nikkaji
- J47.451G
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 123
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (2-tert-Butylcyclohexanol) -> IFRA transparency List
물리화학적 성질
- 녹는점
- 43 · 43-46 °C(lit.)
- 끓는 점
- 209 °C · 209 °C
- 밀도
- 0.902 g/mL · 0.902 g/mL at 25 °C(lit.)
- 굴절률
- 1.4583 · 1.4583 (estimate)
- 인화점
- 175 °F · 175 °F
- 산도 계수 (pKa)
- 15.33 · 15.33±0.40(Predicted)
- 물리적 상태
- solid
- 냄새
- 100 %에서 · 100.00%에서. 소나무 장뇌 민트티 페놀 파출리
- 냄새 유형
- 약초
- 화장품 원료 기능
- 향수향기
- InChI
- 1S/C10H20O/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3
- InChIKey
- DLTWBMHADAJAAZ-UHFFFAOYSA-N
- SMILES
- CC(C)(C)C1CCCCC1O
- LogP
- 3.092 · 3.092 (est)
- EPA
- 2 · Cyclohexanol, 2-(1,1-dimethylethyl)- (13491-79-7)
화학적 성질
WHITE CRYSTALLINE FLAKES AND POWDER. Very slightly soluble in water, soluble in alcohol and oils. Powerful, camphoraceous-piney, mostly minty and somewhat tarry odor of great tenacity.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 16.9% (270 of 1595) of reports.
Warning
H319 (80.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 1595 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Cyclohexanol, 2-(1,1-dimethylethyl)-
Cyclohexanol, 2-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
(-)-Trans-2-tert-butylcyclohexanol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Cyclohexanol, 2-(1,1-dimethylethyl)-: Human health tier I assessment
Hazard Classes and CategoriesEye Irrit. 2A (80.7%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 1325 4.1/PG 3
- safety_code
- 24/25
- 기존화학 물질
- KE-11374
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
Use ClassificationFragrance Ingredients
General Manufacturing InformationCyclohexanol, 2-(1,1-dimethylethyl)-: ACTIVE
응용 분야
용도2-tert-Butylcyclohexanol was used in the synthesis of 2-tert-butylcyclohexyl methacrylate via reaction with methacryloyl chloride in the presence of triethylamine.
일반 설명2-tert-Butylcyclohexanol is the major metabolite of (+/-)-2-tert-butylcyclohexanone.
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하류 제품
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