기본 정보
- CAS
5655-61-8- 표준 SMILES
CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C- InChIKey
KGEKLUUHTZCSIP-HOSYDEDBSA-N- 분자식
- C12H20O2
- 평균 분자량
- 196.29 g/mol
- 단동위원소 질량
- 196.14632988
개요
bornyl acetate has been reported in Artemisia thuscula, Curcuma xanthorrhiza, and other organisms with data available.
이름 및 식별자
- 우선 이름
- Bornyl acetate, (-)-
- IUPAC
- [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
- 현지명
- 보닐아세테이트
- 영어명
- L-BORNYL ACETATE
- 분자식
- C12H20O2
- 분자량
- 196.29
이름 및 동의어
(-)-Bornyl acetate5655-61-8L-bornyl acetate(-)-Borneol acetateLevo-bornyl acetateBornyl acetate, (-)-Borneol, acetate, (1S,2R,4S)-(-)-UNII-24QAP1VCUX24QAP1VCUXBORNYL ACETATE, L-BORNYL ACETATE L-FORMBORNEOL, L-, ACETATE
이름 더 보기
보닐아세테이트L-보닐 아세테이트Bornyl Acetate (contains ca. 20% Isobornyl Acetate)FEMA 2159L-BORNEOL ACETATE()-Bornyl acetateBornyl Acetate Levo-bornyl acetateL-born-2-yl acetateLAEVO-BORNYLACETATE
1S-ENDO-BORNYL ACETATEFEMA NO. 4080EINECS 227-101-4Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S,2R,4S)-BORNEOL ACETATE, (-)-EC 227-101-4Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S-endo)-(1S)-1,7,7-TRIMETHYLBICYCLO(2.2.1)-2-HEPTANOL ACETATE
데이터베이스 식별자
- CAS
5655-61-8、76-49-3- PubChem CID
- 93009
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
- 형식 전하
- 0
- 복잡도
- 269
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesDielectric constant
Fragrances
Fragrance Ingredient (Bornyl acetate) -> IFRA transparency List
Fragrance Ingredient (laevo-Bornyl acetate) -> IFRA transparency List
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.981-0.985
0.981-0.987
Flavoring Agents
EU Flavoring substances
EU Flavoring substances
Solubility
Slightly soluble in water; Insoluble in glycerin, propylene glycol
Soluble (in ethanol)
Practically insoluble to insoluble in water
Soluble (in ethanol)
Boiling Point
226 °C
224-226 °C
Vapor Pressure0.6 [mmHg]
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 100% (1557 of 1557) of all reports.
Not Classified
Aggregated GHS information provided per 1557 reports by companies from 1 notifications to the ECHA C&L Inventory.
This chemical does not meet GHS hazard criteria for 100% (302 of 302) of all reports.
Not Classified
Aggregated GHS information provided per 302 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, endo-
Chemical: Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S-endo)-
Regulation (EC) No 1831/2003 (amended)
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: L-born-2-yl acetate (EC: 227-101-4)
Bicyclo2.2.1heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S,2R,4S)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards SummarySafe when used as a flavoring agent in food; [EFSA] An irritant; [Good Scents MSDS] See Borneol.
Hazard Classes and Categories
Not Classified
Not Classified
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
화학 및 산업
용도 및 제조
UsesNaturally occurring bornyl acetate--occurs in the essential oils of some plants; Used in fragrances and flavors; [Merck Index] Used as a flavoring agent; [FDA]
Household Products
Information on 1 consumer products that contain Bornyl acetate [USAN] in the following categories is provided:
Information on 1 consumer products that contain L-Bornyl Acetate in the following categories is provided:
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2S,4R)-rel-: ACTIVE
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1S,2R,4S)-: ACTIVE
응용 분야
출처Reported found in carrot, coriander, spike lavender, pine needle, rosemary, sage and valerian root.
용도()-Bornyl acetate can be used:As a key intermediate in the preparation of camphor.To prepare ()-englerin A, an anti-cancer agent.
일반 설명Produced and qualified by HWI pharma services GmbH.Exact content by quantitative NMR can be found on the certificate.
상·하류 제품 정보
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