기본 정보
- 표준 SMILES
CC(=O)OCCC(C)CCC=C(C)C- InChIKey
JOZKFWLRHCDGJA-UHFFFAOYSA-N- 분자식
- C12H22O2
- 평균 분자량
- 198.3 g/mol
- 단동위원소 질량
- 198.16197994
이름 및 식별자
- 우선 이름
- Citronellyl Acetate
- IUPAC
- 3,7-dimethyloct-6-enyl acetate
- 현지명
- 초산 시트로넬릴
- 영어명
- Citronellyl acetate
- 분자식
- C12H22O2
- 분자량
- 198.3
이름 및 동의어
Citronellyl acetate150-84-53,7-dimethyloct-6-enyl acetate3,7-Dimethyl-6-octen-1-yl acetateAcetic acid, citronellyl ester6-Octen-1-ol, 3,7-dimethyl-, 1-acetate2-Octen-8-ol, 2,6-dimethyl-, acetateFEMA No. 2311FEMA No. 2981IZ420RT3OYDTXSID5051739NSC-4893
이름 더 보기
초산시트로넬릴시트로넬릴아세테이트시트로넬릴 아세테이트3,7-Dimethyl-6-octenyl acetateCitronelly acetateAcetic acid ester leMongrassCephereine3,7-DIMETHYL-6-OCTEN-1-OL ACETATEFEMA 2311CephreineCitronellylacetat
RefChem:32710DTXCID5030294205-775-0266-837-03,7-Dimethyloct-6-en-1-yl acetateCitronellol acetate1-Acetoxy-3,7-dimethyloct-6-ene6-Octen-1-ol, 3,7-dimethyl-, acetate
데이터베이스 식별자
- CAS
150-84-5、67601-05-2、67650-82-2- PubChem CID
- 9017
- DTXSID
DTXSID5051739- ChEMBL
CHEMBL1453648- ChEBI
CHEBI:70478- UNII
- IZ420RT3OY
- EC Number
- 205-775-0、266-837-0
- Nikkaji
- J2.964E
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 190
실험 및 물리화학적 성질
LogP4.220
Density0.883-0.893
Solubility
soluble in alcohol, most fixed oils; insoluble in glycerol, propylene glycol, water
1 ml in 9 ml 70% alcohol (in ethanol)
Boiling Point
229.00 °C. @ 760.00 mm Hg
229 °C
Refractive Index1.440-1.450
Physical Description
Liquid
colourless liquid/fruity odour
Kovats Retention Index
1331；1331；1334；1332；1354；1336；1333；1314；1326；1331；1340；1333；1332；1335；1338；1332；1332；1332；1332；1338
1351.9；1353；1356；1351；1353；1354；1354；1355；1353；1348；1357；1347；1354；1353；1351；1349；1347；1335；1353；1358
1657；1662；1658；1666；1655；1658；1623；1648；1662；1648；1675；1663；1658；1649；1654；1692；1654；1673；1668；1668
물리화학적 성질
- 녹는점
- 17.88 °C · 17.88°C (estimate)
- 끓는 점
- 240 °C · 240 °C(lit.)
- 밀도
- 0.891 g/mL · 0.891 g/mL at 25 °C(lit.)
- 증기압
- 1.97 Pa · 1.97Pa at 20℃
- 굴절률
- 20 · n20/D 1.445(lit.)
- FEMA
- 2311 · 2311 | CITRONELLYL ACETATE
- 인화점
- 218 °F · 218 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 100 mg/mL · DMSO : 100 mg/mL (504.29 mM; Need ultrasonic)
- 물리적 상태
- Liquid
- 색상
- 무색 액체
- 냄새
- 과일향
- 냄새 유형
- 꽃향기
- 생물학적 소스
- synthetic
- 수용성
- 실질적으로 불용성
- JECFA Number
- 57 · 57
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향기
- InChI
- 1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
- InChIKey
- JOZKFWLRHCDGJA-UHFFFAOYSA-N
- SMILES
- CC(CCOC(C)=O)CC\C=C(\C)C
- LogP
- 4.9 at · 4.9 at 25℃
- NIST
- Citronellyl acetate(150-84-5)
- EPA
- Citronellol acetate (150-84-5)
화학적 성질
Citronellyl Acetate occurs in many essential oils either as one of its optical isomers or as the racemate. The odor of racemic citronellyl acetate differs little from that of the optical isomers. Racemic citronellyl acetate is a liquid with a fresh, fruity rose odor. It is often used as a fragrance, for example, for rose, lavender, and geranium notes as well as for eau de cologne with citrus nuances. Since it is relatively stable to alkali, it can be used in soaps and detergents. Citrus flavors acquire specific character through the addition of citronellyl acetate; it is also used to round off other fruit flavors.
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (14.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H411 (97.6%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2000 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Chemical: 6-Octen-1-ol, 3,7-dimethyl-, acetate
Regulation (EC) No 1831/2003 (amended)
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 6-Octen-1-ol, 3,7-dimethyl-, 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)
Status: Active Update: 10-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5472
Citronellyl acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 6-Octen-1-ol, 3,7-dimethyl-, acetate: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (> 99.9%)；Eye Irrit. 2 (14.5%)；Aquatic Chronic 2 (97.6%)
규제 정보
Regulatory Information
Chemical: 6-Octen-1-ol, 3,7-dimethyl-, acetate
Regulation (EC) No 1831/2003 (amended)
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 6-Octen-1-ol, 3,7-dimethyl-, 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)
Status: Active Update: 10-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5472
Citronellyl acetate: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RH3422500
- 독성
- LD50 orl-rat: 6800 mg/kg FCTXAV 11,1011,73
- HS 번호
- 29153900
- risk_code
- 36/37/38
- safety_code
- 24/25-37-26
- 기존화학 물질
- KE-11682
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsExtracellular；Membrane
용도 및 제조
U.S. Production2023: 8,500,000 - <10,000,000 lb；2022: 8,500,000 - <10,000,000 lb；2021: 8,500,000 - <10,000,000 lb；2020: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesOther；Fragrance
IFRA Fragrance Standards
Citronellyl acetate
Citronellyl acetate; 3,7-Dimethyl-6-octen-1-ol acetate; 3,7-Dimethyl-6-octen-1-yl acetate; 3,7-Dimethyloct-6-en-1-yl acetate; 6-Octen-1-ol, 3,7-dimethyl-, acetate; Acetic acid, citronellyl ester; laevo-Citronellyl acetate; 3,7-Dimethyloct-6-enyl acetate; 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate (3S)-; 6-Octen-1-ol, 3,7-dimethyl-, acetate (S)-; (S)-3,7-Dimethyloct-6-en-1-yl acetate; (-)-3,7-dimethyloct-6-enyl acetate; alpha-Citronellyl acetate; 3,7-Dimethyl-(6-or 7-)octen-1-yl acetate; 3,7-Dimethyl-(6-or 7-)octen-1-yl ethanoate; 3,7-Dimethyloct-7-en-1-yl acetate; 7-Octen-1-ol, 3,7-dimethyl-, acetate; 3,7-Dimethyl-7-octen-1-yl acetate; 3,7-Dimethyl-7-octen-1-yl ethanoate; (S)-3,7-Dimethyloct-7-enyl acetate; Rhodinyl acetate; Rhodinyl ethanoate; l-Citronellyl acetate (commercial name)
IFRA_STD_248.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
Household ProductsInformation on 41 consumer products that contain Citronellyl Acetate in the following categories is provided:；• Auto Products；• Commercial / Institutional；• Inside the Home；• Personal Care
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Cosmetics -> Masking
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing；All Other Chemical Product and Preparation Manufacturing
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate: ACTIVE
Restriction Limits in the Finished Product (%)
0.49 [Products applied to the lips]
0.15 [Products applied to the axillae]
2.0 [Products applied to the face/body using fingertips]
2.7 [Products related to fine fragrances]
0.70 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.70 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
응용 분야
출처Reported in the oil of citronella, Chamaecyparis lawsoniana Parl, orange juice, lemon juice, lemon and grapefruit peel oil, swangi (Citrus hystrix D.C.), ginger, tarragon, myrtle leaf, nutmeg, Cympogon citralis oil and beer.
용도Citronellyl acetate is used as a reactant, and oxidized by ruthenium tetroxide catalyst in presence of acetonitrile.
제조 방법
By esterification of citronellol with acetic acid or acetic anhydride.
상·하류 제품 정보
상류 원료
공급사3 곳
上海珈得尔化学技术有限公司021-4007787-550 400-7787-550 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
추가 설명
순도시험(1) 비중 : 이 품목의 비중은 0.883～0.893이어야 한다. (2) 굴절률 : 이 품목의 굴절률 은 1.440～1.450이어야 한다. (3) 용상 : 이 품목 1mL를 70% 에탄올 9mL에 녹일 때, 그 액은 징명하여야 한다. (4) 산가 : 이 품목의 산가는 향료시험법 중 산가측정법에 따라 시험할 때, 1 이하이어야 한다.
확인시험이 품목 1mL에 10% 알콜성수산칼륨용액 5mL를 넣어 수욕 중에서 10분간 가열하면 특이한 향기는 없어지고 시트로넬릴향기가 발생한다. 식힌 다음 이에 물 2mL 및 묽은염산 2mL를 넣은 액은 확인시험법 중 초산염 (다)의 반응을 나타낸다.
정량법이 품목 약 1.4g을 정밀히 달아 향료시험법 중 에스테르가 및 에스테르함량측정법에 따라 시험한다.0.5N 알콜성수산화칼륨용액 1mL ＝ 99.15mg C12H22O2
정의ChEBI: A monoterpenoid that is the acetate ester of citronellol. It has been isolated from Citrus hystrix.
관련 반응
7건
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