부틸산이소아밀

Isoamyl butyrate

HCID 7795CAS 106-27-4

기본 정보

표준 SMILES
CCCC(=O)OCCC(C)C
InChIKey
PQLMXFQTAMDXIZ-UHFFFAOYSA-N
분자식
C9H18O2
평균 분자량
158.24 g/mol
단동위원소 질량
158.13067982

개요

Isoamyl butyrate is the butanoate ester of isoamylol. It has a role as a metabolite. It is functionally related to an isoamylol.

이름 및 식별자

우선 이름
Isoamyl butyrate
IUPAC
3-methylbutyl butanoate
현지명
부틸산이소아밀
영어명
Isoamyl butyrate
분자식
C9H18O2
분자량
158.24

이름 및 동의어

Isoamyl butyrateIsopentyl butyrate106-27-43-Methylbutyl butanoateButanoic acid, 3-methylbutyl esterISOPENTYL BUTANOATEIsoamyl butanoate3-Methylbutyl butyrateIsoamyl-n-butyrateButyric acid, isopentyl esterIsopentyl alcohol, butyrateFEMA No. 2060
이름 더 보기
부틸산이소아밀아이소-아밀뷰티레이트아이소-아밀 뷰티레이트2-METHYLBUTYL BUTANOATEFEMA 20603-methyl-1-butylbutanoate3-methylbutyl
3-Methyl-1-butyl butanoateDTXSID3042059505AFM77VUNSC-6548DTXCID1022059CHEBI:87422RefChem:148996203-380-8

데이터베이스 식별자

CAS
106-27-4
PubChem CID
7795
DTXSID
DTXSID3042059
ChEMBL
CHEMBL3187370
ChEBI
CHEBI:87422
UNII
505AFM77VU
EC Number
203-380-8
Nikkaji
J3.243C

물성

구조 계산 물성

XLogP
2.6
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
6
무거운 원자 수
11

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Isoamyl butyrate) -> IFRA transparency List
LogP3.250
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.861 - 0.866

물리화학적 성질

녹는점
-73 °C · -73 °C
끓는 점
184 · 184-185 °C (lit.)
밀도
0.862 g/mL · 0.862 g/mL at 25 °C (lit.)
증기 밀도
5.45 · 5.45 (vs air)
증기압
1.1 hPa · 1.1 hPa (20 °C)
FEMA
2060 · 2060 | ISOAMYL BUTYRATE

화학적 성질

Isoamyl Butyrate is a liquid with strongly fruity odor that occurs, for example, in banana. It is used mainly in fruit flavors.

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H226 (98.6%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1927 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

유해성 정보

Regulatory Information · 5건

Chemical: Butanoic acid, 3-methylbutyl ester

Regulation (EC) No 1831/2003 (amended)

Butanoic acid, 3-methylbutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-methylbutyl ester 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)

REACH registered substance: 3-methylbutyl butyrate (EC: 203-380-8)

Isoamyl butyrate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Butanoic acid, 3-methylbutyl ester: Human health tier I assessment
Hazard Classes and Categories · 2건

Flam. Liq. 3 (98.6%)

Flammable liquids - Category 3

독성 정보

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

안전 데이터

wgk
1
tsca
TSCA listed
rtecs
ET5034000
ridadr
UN 3272 3/PG 3
독성
LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
HS 번호
29156019

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

U.S. Production2023: 16,129 lb
Consumer UsesFragrance
Household ProductsInformation on 16 consumer products that contain Isoamyl Butyrate in the following categories is provided:
Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationButanoic acid, 3-methylbutyl ester: ACTIVE
응용 분야 · 4건

개요Isoamyl butyrate has a strong, characteristic, fruity (pear-like) odor and a sweet, corresponding taste. Usually prepared by esterification of commercial isoamyl alcohols with butyric acid by heating in the presence of TwitchelFs reagent; or by fermentation from butyric acid and isoamyl alcohol.

출처Reported found in the oil of Eucalyptus macarthuri and in coconut oil. Also reported found in apple, apricot, banana, kumquat peel oil, guava, grapes, melon, strawberry, tomato, cheeses, beer, cognac, rum, Scotch whiskey, cider, grape wines, port, honey, yellow passion fruit, plum, mango, plum wine, cashew apple, cherimoya, bilberry wine, mountain papaya, Roman chamomile, mastic gum leaf and fruit oil.

용도Isoamyl Butyrate is a synthetic flavoring agent that is a stable, col- orless liquid of strong fruity odor. it is usually prepared by esterifica- tion of isoamyl alcohols with butyric acid. it is soluble in most fixed oils and mineral oil and is insoluble in glycerin and propylene gly- col. storage should be in glass, tin, or resin-lined containers. it is used in fruit flavors such as pineapple, raspberry, and strawberry and has application in dessert gels, puddings, and baked goods at 50–60 ppm.

일반 설명Natural occurrence: Melon, papaya, hop oil, grape brandy, bourbon whiskey, honey, jack fruit.

제조 방법

Usually prepared by esterification of commercial isoamyl alcohols with butyric acid by heating in the presence of Twitchell’s reagent; or by fermentation from butyric acid and isoamyl alcohol

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]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
추가 설명 · 4건

순도시험(1) 비중 : 이 품목의 비중은 0.860~0.864이어야 한다. (2) 굴절률 : 이 품목의 굴절률 은 1.409~1.414이어야 한다. (3) 용상 : 이 품목 1mL를 70% 에탄올 4mL에 녹일 때, 그 액은 징명하여야 한다. (4) 산가 : 이 품목은 향료시험법 중 산가측정법에 따라 시험할 때, 1 이하이어야 한다.

확인시험이 품목 1mL에 10% 알콜성수산화칼륨시액 5mL를 넣고 수욕 중에서 흔들어 섞으면서 가열하면 특이한 향기는 없어지고 이소아밀알콜냄새가 남는다. 이 액을 식힌 다음 묽은황산으로 산성화하면 낙산의 특이한 냄새가 발생한다.

정량법이 품목 약 0.8g을 정밀히 달아 향료시험법 중 에스테르가 및 에스테르함량측정법에 따라 시험한다.0.5N 알콜성수산화칼륨용액 1mL = 79.12mg C9H18O2

정의ChEBI: The butanoate ester of isoamylol.

관련 반응

0건

현재 필터 조건에 해당하는 반응 기록이 없습니다.

연결된 노트

불러오는 중…