기본 정보
- CAS
144-39-8- 표준 SMILES
C=CC(C)(CCC=C(C)C)OC(=O)CC- InChIKey
WAQIIHCCEMGYKP-UHFFFAOYSA-N- 분자식
- C13H22O2
- 평균 분자량
- 210.31 g/mol
- 단동위원소 질량
- 210.16197994
개요
Linalyl propionate is a monoterpenoid.
이름 및 식별자
- 우선 이름
- Linalyl propionate
- IUPAC
- 3,7-dimethylocta-1,6-dien-3-yl propanoate
- 영어명
- LINALYL PROPIONATE
- 분자식
- C13H22O2
- 분자량
- 210.31
이름 및 동의어
Linalyl propionate144-39-83,7-dimethylocta-1,6-dien-3-yl propanoateLinalyl propanoateLinalool propionate1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, PROPANOATEPropionic acid, linalyl ester1,6-Octadien-3-ol, 3,7-dimethyl-, propionateFEMA No. 2645DTXSID10475741,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoate3,7-Dimethyl-1,6-octadien-3-yl propionate
이름 더 보기
FEMA 2645UNII:BI845A018TlinaloolpropionateLinalylPropionate>Linalyl propionate esterPROPIONIC ACID LINALYL ESTERPropanoic acid linalyl ester
BI845A018TNSC-46139DTXCID9027574RefChem:153485205-627-5305-130-43,7-dimethylocta-1,6-dien-3-yl propionate3,7-Dimethyl-1,6-octadien-3-ol propanoate
데이터베이스 식별자
- CAS
144-39-8- PubChem CID
- 61098
- DTXSID
DTXSID1047574- ChEMBL
CHEMBL3186660
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
- 15
- 형식 전하
- 0
- 복잡도
- 249
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (Linalyl propionate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.893-0.902
Flavoring AgentsEU Flavoring substances
Solubility
17 mg/L @ 20 °C (exp)
soluble in alcohol and most fixed oils; slightly soluble in propylene glycol; insoluble in glycerol
1 ml in 7 ml 70% alcohol; 1 ml in 2 ml 80% alcohol (in ethanol)
Boiling Point
115.00 °C. @ 10.00 mm Hg
226 °C
Refractive Index1.449-1.454
Physical Description
Liquid
colourless or almost colourless liquid with a fresh, floral, sweet, fruity, pear-like odour
물리화학적 성질
- 끓는 점
- 115 °C10 · 115 °C10 mm Hg(lit.)
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 16.6% (282 of 1697) of reports.
H411 (78%): 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 1697 reports by companies from 6 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 1,6-Octadien-3-ol, 3,7-dimethyl-, propanoate
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: Linalyl propionate (EC: 205-627-5)
1,6-Octadien-3-ol, 3,7-dimethyl-, propanoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Simple esters of linalool: Human health tier II assessment
Hazard Classes and CategoriesAquatic Chronic 2 (78%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RG5927903
- 독성
- Both the acute oral LD50 in rats and the acute dermal LD50 in rabbits exceeded 5 g/kg (Moreno, 1973).
- HS 번호
- 2915.50.5000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- KE-11616
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Household ProductsInformation on 2 consumer products that contain Linalyl Propionate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoate: ACTIVE
응용 분야
개요Linalyl propionate has a sweet, floral odor reminiscent of bergamot oil and a sweet taste reminiscent of black currant (also pear and pineapple). May be synthesized by esterification of linalool with propionic acid or propionic anhydride.
출처Reported found in orange, lemon and kumquat peel oils, bergamot oil and cherimoya. The l-form has been reported found in lavender and sage.
용도Linalyl propionate is widely used in perfume compositions, not only as a support to Bergamot-notes, but in general as a sweet fresh additive in Citrus fragrances, light florals, herbaceous types or Ambre bases. It blends excellently with Clary Sage and Bergamot for Fougere opnotes, and introduces soft sweet notes as background for the middle notes of Muguet, Lilac, Freesia and many other floral types. The ester finds use in flavor compositions, partly as a sweetener, partly as fruity back-ground in imitation Banana, Blackcurrant, Redcurrant, Orange, Pear, Pineapple, and in “Tutti-frutti” etc. Concentration is normally about 3 to 12 ppm in the finished product.
일반 설명Linalyl propionate occurs naturally in green tea and essential oil of Annona muricata fresh fruit pulp.
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