기본 정보
- CAS
109-15-9- 표준 SMILES
CCCCCCCCOC(=O)C(C)C- InChIKey
PQCYCHFQWMNQRJ-UHFFFAOYSA-N- 분자식
- C12H24O2
- 평균 분자량
- 200.32 g/mol
- 단동위원소 질량
- 200.17763
개요
Octyl 2-methyl-propionyl is a carboxylic ester.
이름 및 식별자
- 우선 이름
- Octyl isobutyrate
- IUPAC
- octyl 2-methylpropanoate
- 영어명
- OCTYL ISOBUTYRATE
- 분자식
- C12H24O2
- 분자량
- 200.32
이름 및 동의어
Octyl isobutyrateOctyl 2-methylpropanoateCaprylyl isobutyrateIsobutyric acid, octyl estern-Octyl isobutyratePROPANOIC ACID, 2-METHYL-, OCTYL ESTEROctyl isobutanoateAcetyl 2-methylpropanoateFEMA No. 2808ENT 24265EINECS 203-651-0UNII-T5819VWJ3T
이름 더 보기
FEMA 2808ent24265OctylisobutyratOCLyl IsobutyrateN OCTYL ISOBUTYRATEoctyl2-methylpropanoate
NSC 72024n-Octyl iso-butyrateT5819VWJ3TPropanoic acid, 2-methyl-, acetyl esterAI3-24265NSC-72024OCTYL ISOBUTYRATE [FCC]DTXSID6059364
데이터베이스 식별자
- CAS
109-15-9- PubChem CID
- 61024
- DTXSID
DTXSID6059364- ChEBI
CHEBI:179746- UNII
- T5819VWJ3T
- EC Number
- 203-651-0
- Nikkaji
- J99.606H
물성
구조 계산 물성
- XLogP
- 4.5
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 141
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Octyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.853-0.858
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
1 ml in 1 ml 95% alcohol (in ethanol)
Boiling Point
236.00 to 238.00 °C. @ 760.00 mm Hg
245 °C
Refractive Index1.420-1.425
Physical Descriptioncolourless to pale yellow liquid/refreshing, herbaceous odour
물리화학적 성질
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% (138 of 138) of all reports.
Not Classified
Aggregated GHS information provided per 138 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, octyl ester
Propanoic acid, 2-methyl-, octyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, octyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
독성 정보
Toxicity Summary
The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of octyl isobutyrate as described in this safety assessment. Data from read-across analog hexyl isobutyrate (CAS # 2349-07-7) show that octyl isobutyrate is not expected to be genotoxic. Data on analog propyl (2S)-2-(1,1-dimethylpropoxy)-propanoate (CAS # 319002-92-1) provide a calculated Margin of Exposure (MOE) greater than 100 for the repeated dose and reproductive toxicity endpoints. Data from analog hexyl 2-methylbutyrate (CAS # 10032-15-2) provided octyl isobutyrate a No Expected Sensitization Induction Level (NESIL) of 7000 μg/cm2 for the skin sensitization endpoint. It is not expected to be phototoxic/photoallergenic based on an evaluation of thee 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 to is below the TTC (1.4 mg/day).
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPropanoic acid, 2-methyl-, octyl ester: ACTIVE
응용 분야
개요Octyl isobutyrate has a fruity, fatty fragrance with a soft and humid undertone reminiscent of parsley and fern root with a sweet flavor suggestive of grape. May be prepared by esterification of n-octanol with isobutyric acid.
출처Reported found among the volatile components of hop. Also reported found in grapefruit juice and babaco fruit (Carica pentagona Heilborn).
용도Octyl isobutyrate is used in imitation Pistacio, Grape, Melon, Peach, Citrus complexes, fruit blends, wine and Liqueur flavors, ect. The concentration is normally about 2 to 4 ppm in the finished product.
제조 방법
Esterification of n-octanol with isobutyric acid.
상·하류 제품 정보
상류 원료
하류 제품
공급사63 곳
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