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2-t-부틸사이클로헥실아세테이트

2-tert-Butylcyclohexyl acetate

HCID 62334
노트반응
기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
88-41-5
표준 SMILES
CC(=O)OC1CCCCC1C(C)(C)C
InChIKey
FINOAUDUYKVGDS-UHFFFAOYSA-N
분자식
C12H22O2
평균 분자량
198.3 g/mol
단동위원소 질량
198.16197994

이름 및 식별자

우선 이름
2-tert-Butylcyclohexyl acetate
IUPAC
(2-tert-butylcyclohexyl) acetate
현지명
2-t-부틸사이클로헥실아세테이트
영어명
O-tert-Butylcyclohexyl acetate
분자식
C12H22O2
분자량
198.3

이름 및 동의어

2-tert-Butylcyclohexyl acetate88-41-5o-tert-Butylcyclohexyl acetateVerdox2-t-Butylcyclohexyl acetateGrumex2-tert-Butylcyclohexanol acetateo-t-Butylcyclohexyl acetateDTXSID30361051-Acetoxy-2-tert-butylcyclohexane2-(1,1-Dimethylethyl)cyclohexanol acetateEINECS 201-828-7
이름 더 보기
2-t-부틸사이클로헥실아세테이트2-Tertiary Butyl Cyclohexyl Acetateortho TertiaryButyl Cyclohexyl AcetateORTHOLATEPOMMELIONEYLANAT, ORTHO-O-TERT-BUTYLCYCLOHEX
2-(1,1-Dimethylethyl)cyclohexyl acetateCYCLOHEXANOL, 2-(1,1-DIMETHYLETHYL)-, ACETATEDTXCID1016105364FV60913Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetateBELDOXRefChem:4836792-T-BUTYLCYCLOHEXYL ACETATE [INCI]

데이터베이스 식별자

CAS
88-41-5
PubChem CID
62334
DTXSID
DTXSID3036105
ChEMBL
CHEMBL3185907
EC Number
201-828-7、683-341-3
Nikkaji
J68.543G

물성

구조 계산 물성

XLogP
3.6
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
3
무거운 원자 수
14
형식 전하
0
복잡도
203

실험 및 물리화학적 성질

CosmeticsSolvent
FragrancesFragrance Ingredient (2-tert-Butylcyclohexyl acetate) -> IFRA transparency List
Physical DescriptionLiquid; Dry Powder; Liquid; CBI; Other Solid

물리화학적 성질

끓는 점
221 °C · 221 °C(lit.)
밀도
0.959 · 0.9590 (rough estimate)
굴절률
1.472 · 1.4720 (estimate)
인화점
194 °F · >194 °F
저장 조건
Store at room temperature
용해도
Almost insoluble in water, poorly soluble in Propylene glycol, soluble in alcohol and oils.
냄새
100 %에서 · 100.00%에서. 프루티 우디 그린 애플 허브
냄새 유형
과일 같은
Henry's Law Constant
9.9 · 9.9×10-3 mol/(m3Pa) at 25℃, Zhang et al. (2010)
화장품 원료 기능
향수향기
InChI
InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3
InChIKey

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 1.4% (38 of 2678) of reports.

H411 (96.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2678 reports by companies from 19 notifications to the ECHA C&L Inventory.

Not Classified

Not Classified

유해성 정보

Regulatory Information · 3건

Chemical: Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate

Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate 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)

2-tert-butylcyclohexyl acetate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 3건

Aquatic Chronic 2 (96.9%)

Not Classified

Flammable liquids - Category 4

독성 정보

Toxicity Summary · 1건

The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 2-tert-butylcyclohexyl acetate as described in this fragrance ingredient safety assessment. Target data show that it is not genotoxic, provide a calculated Margin of Exposure (MOE) greater than 100 for the repeated dose toxicity and reproductive toxicity endpoints, and show that there are no safety concerns for skin sensitization under the current declared levels of use. 2-tert-butylcyclohexyl acetate is not expected to be photoirritating/photoallergenic based on evaluation of the ultraviolet/visible (UV/Vis) spectra. The local respiratory toxicity endpoint was evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material and the exposure is below the TTC (1.4 mg/day).

화학 및 산업

용도 및 제조

U.S. Production2023: 10,000,000 - <25,000,000 lb
Consumer UsesDeodorizer
Industry UsesFragrance
Household ProductsInformation on 452 consumer products that contain 2-T-Butylcyclohexyl Acetate in the following categories is provided:
Use Classification · 2건

Fragrance Ingredients

Cosmetics -> Solvent

General Manufacturing Information · 2건

Soap, Cleaning Compound, and Toilet Preparation Manufacturing

Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate: ACTIVE

응용 분야

용도Verdox is used in preparation method of Sodium Bicarbonate injection.

제조 방법

O-TERT-BUTYLCYCLOHEXYL ACETATE is prepared by Aatylation of 2-terfiary-Butyl cyclohexanol (Verdol).

상·하류 제품 정보

상류 원료

무수초산이소부텐아세트산 나트륨페놀염화 알루미늄

공급사100 곳

관련 반응

1건
반응 기록 만들기
HRID 2297078 반응식
HRID 2297078반응물로uspto-grants-2002_12

화합물 노트

불러오는 중…

이 페이지에서기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
FINOAUDUYKVGDS-UHFFFAOYSA-N
SMILES
C1(OC(=O)C)CCCCC1C(C)(C)C
LogP
4.23 · 4.230
EPA
2 · 2-tert-Butylcyclohexyl acetate (88-41-5)
화학적 성질 · 1건

O-TERT-BUTYLCYCLOHEXYL ACETATE exists in cis and trans forms. Pure 2-cistert- butylcyclohexyl acetate is a crystalline solid, with a fruity citrus odor. The commercial product is a colorless liquid and consists of a mixture of cis- and transisomers, which contains 60–95% of the cis-ester. With an increasing percentage of the trans-isomer, the odor becomes more woody and camphory. The acetate is prepared by esterification of 2-tert-butylcyclohexanol, which is obtained from 2-tert-butylphenol. It is highly stable and is used for perfuming soaps as well as bath and household products.

Environmental Fate/Exposure Summary · 1건

The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 2-tert-butylcyclohexyl acetate as described in this fragrance ingredient safety assessment. It was not to be Persistent, Bioaccumulative, and Toxic (PBT) according to the International Fragrance Association (IFRA) Environmental Standards. Its risk quotients (RQs), based on the current volume of use (VoU) in Europe and North America (i.e., Predicted Environmental Concentration/Predicted No Effect Concentration [PEC/PNEC]), are less than 1.

안전 데이터

wgk
1
tsca
TSCA listed
rtecs
GV8962500
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36
기존화학 물질
KE-04259
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