기본 정보
- 표준 SMILES
CC(C)(C)C1CCC(=O)CC1- InChIKey
YKFKEYKJGVSEIX-UHFFFAOYSA-N- 분자식
- C10H18O
- 평균 분자량
- 154.25 g/mol
- 단동위원소 질량
- 154.1357652
개요
Cyclohexanone, 4-(1,1-dimethylethyl)- is a cyclic ketone.
이름 및 식별자
- 우선 이름
- 4-tert-Butylcyclohexanone
- IUPAC
- 4-tert-butylcyclohexan-1-one
- 현지명
- 4-tert-부틸사이클로헥사논
- 영어명
- 4-tert-Butylcyclohexanone
- 분자식
- C10H18O
- 분자량
- 154.25
이름 및 동의어
4-tert-Butylcyclohexanonep-tert-ButylcyclohexanoneCyclohexanone, 4-(1,1-dimethylethyl)-Cyclohexanone, p-tert-butyl-4-t-ButylcyclohexanoneCyclohexanone, 4-tert-butyl-NSC 73717EINECS 202-678-5.gamma.-tert-ButylcyclohexanoneDTXSID7044394UNII-4M45G11K23BRN 0507309
이름 더 보기
4-tert-부틸사이클로헥사논98-53-34-tert-Butyl4COc64TBHKc 64YLANATKETONAKOS BBS-00000687TIMTEC-BB SBB007656
AI3-040924-(1,1-dimethylethyl)cyclohexanone4M45G11K234-TERT.BUTYL-CYCLOHEXANONEEC 202-678-5NSC-737174-07-00-00082 (Beilstein Handbook Reference)DTXCID5024394
데이터베이스 식별자
- CAS
98-53-3- PubChem CID
- 7392
- DTXSID
DTXSID7044394- ChEMBL
CHEMBL3188541- ChEBI
CHEBI:188365- UNII
- 4M45G11K23
- EC Number
- 202-678-5
- Nikkaji
- J16.217E
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 143
실험 및 물리화학적 성질
Fragrances
Fragrance substance (4-tert-Butylcyclohexanone) -> IFRA amendment 51
Fragrance Ingredient (p-tert-Butylcyclohexanone) -> IFRA transparency List
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
물리화학적 성질
- 녹는점
- 47 · 47-50 °C (lit.)
- 끓는 점
- 113 · 113-116 °C/20 mmHg (lit.)
- 밀도
- 0.893 · 0.893
- 증기압
- 7.91 · 7.91-14.2Pa at 20-25℃
- 굴절률
- 1.457 · 1.4570 (estimate)
- 인화점
- 205 °F · 205 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 결정성 분말
- 색상
- 흰색에서 거의 흰색
- 냄새
- 1 % · 디프로필렌 글리콜 중 1.00%. 우디 민트 파출리 머스크 가죽
- 냄새 유형
- 우디
- 수용성
- 알코올, 에탄올(0.5g/10mL)에 용해됩니다. 물에 불용성.
- BRN
- 507309 · 507309
- 화장품 원료 기능
- 향수
- InChI
- 1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
- InChIKey
- YKFKEYKJGVSEIX-UHFFFAOYSA-N
- SMILES
- CC(C)(C)C1CCC(=O)CC1
- LogP
- 2.91 · 2.91
- NIST
- 4 · Cyclohexanone, 4-(1,1-dimethylethyl)-(98-53-3)
- EPA
- 4 · Cyclohexanone, 4-(1,1-dimethylethyl)- (98-53-3)
화학적 성질
WHITE TO ALMOST WHITE CRYSTALLINE POWDER
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 11.8% (212 of 1796) of reports.
Warning
H302 (85.9%): 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 1796 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Cyclohexanone, 4-(1,1-dimethylethyl)-
Status: Active Update: 16-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/13934
Cyclohexanone, 4-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (85.9%)
안전 및 보호
Protective Action Criteria (PAC)
15 [mg/m3]
170 [mg/m3]
990 [mg/m3]
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- GW1140000
- 독성
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits were reported to be 5 g/kg
- HS 번호
- 29142990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- KE-04258
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
IFRA Fragrance Standards
4-tert-Butylcyclohexanone
4-tert-Butylcyclohexanone; para-tert-Butylcyclohexanone; p-tert-Butylcyclohexanone; Cyclohexanone, 4-(1,1-dimethylethyl)-
IFRA_STD_263.pdf
51
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Use Classification
Fragrance Ingredients
Environmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing InformationCyclohexanone, 4-(1,1-dimethylethyl)-: ACTIVE
Restriction Limits in the Finished Product (%)
0.027 [Products applied to the lips]
0.0080 [Products applied to the axillae]
0.16 [Products applied to the face/body using fingertips]
0.15 [Products related to fine fragrances]
0.038 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.038 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
응용 분야
출처Has apparently not been reported to occur in nature.
용도4-tert-Butylcyclohexanone is used as a perfuming agents and in cosmetic. This material, commercially available for almost two decades, has only temporarily gained some importance as a powerful, “lifting” soap perfume ingredient, or as an in-expensive additive to Patchouli notes for soap and detergent fragrances, etc. It has more power and much less tenacity than Cedarwood and Patchouli, which is only an advantage in certain types of household products, where tenacity is not always very desirable. The title ketone can also give powerful “lift” to certain types of floral fragrance and to most of the herbaceous ones, Lavender, Lavandin, Rosemary, etc.
제조 방법
By hydrogenation of p-ferr-butylphenol. Care must be taken that no free p-tert-butylphenol remains, because it is a sensitizer and depigmenting agent(Opdyke, 1974).
상·하류 제품 정보
상류 원료
하류 제품
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