이소보닐아세테이트

Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate

HCID 6950273CAS 125-12-2
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIKey
KGEKLUUHTZCSIP-JBLDHEPKSA-N
분자식
C12H20O2
평균 분자량
196.29 g/mol
단동위원소 질량
196.14632988

개요

(1R,2S,4R)-bornyl acetate has been reported in Pinus densiflora, Tanacetum parthenium, and Abies sibirica with data available.

이름 및 식별자

우선 이름
Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate
IUPAC
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
현지명
이소보닐아세테이트
영어명
Isobornyl acetate
분자식
C12H20O2
분자량
196.29

이름 및 동의어

[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetateexo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetateexo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl acetate((1S,2S,4S)-1,7,7-trimethyl-2-bicyclo(2.2.1)heptanyl) acetateRefChem:596978MFCD00135943rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl acetateIsobornyl acetate, >=95%Isobornyl acetate, tech gradeIsobornyl acetate; NSC 62486; Pichtosine; exo-Bornyl acetate(1S)-2-exo-acetoxy-bornaneSCHEMBL117759
이름 더 보기
이소보닐아세테이트아이소보닐아세테이트아이소보닐 아세테이트IsobornylPichtosineIsomethyl lononeFEMA 2160Pichtosin2-CAMPHANYL ACETATED,L-ISOBORNYL ACETATE1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetateNsc62486
( not+/-)-Isobornyl acetateKGEKLUUHTZCSIP-JBLDHEPKSA-NHY-N2583Tox21_303558AKOS006281613NCGC00257423-01CAS-125-12-2CS-0022924

데이터베이스 식별자

CAS
125-12-2
PubChem CID
6950273
DTXSID
DTXSID7042061
EC Number
204-727-6
Nikkaji
J232.198J

물성

구조 계산 물성

XLogP
3.3
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
2
무거운 원자 수
14

실험 및 물리화학적 성질

SpringerMaterials PropertiesOptical coefficient
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionLiquid

물리화학적 성질

녹는점
29 °C · 29°C
끓는 점
229 · 229-233 °C (lit.)
밀도
0.983 g/mL · 0.983 g/mL at 25 °C (lit.)
증기압
0.13 hPa · 0.13 hPa (20 °C)
FEMA
2160 · 2160 | ISOBORNYL ACETATE
굴절률
20 · n20/D 1.4635(lit.)

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 98.4% (1857 of 1887) of all reports.

Not Classified

Aggregated GHS information provided per 1887 reports by companies from 7 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationREACH registered substance: Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate (EC: 204-727-6)
Hazard Classes and CategoriesNot Classified

안전 데이터

wgk
1
tsca
TSCA listed
rtecs
NP7350000
독성
LD50 orally in Rabbit: > 10000 mg/kg LD50 dermal Rabbit > 20000 mg/kg
HS 번호
29153900
risk_code
36/37/38-38

화학 및 산업

응용 분야

출처Reported found in thymus, Parmesan cheese, dill herb, Ocimum basilicum, rosemary and custard apple

용도Isobornyl acetate is one of the most important chemicals used in the perfumery industry. It is used in toiletries and soaps as a flavoring agent and antiseptics. One of main applications is as an intermediate to produce camphor.

제조 방법 · 1건

Isobornyl Acetate is prepared by treatment of camphene with acetic acid, usually in the presence of a catalyst; also by acetylation of isoborneol; depending on the starting material (d-camphene or l-camphene), the resulting acetate may exhibit slight optical activity; the commercial product is considered to be optically inactive.

상·하류 제품 정보

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]

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