홈MCP워크벤치Skills
홈워크벤치알림마이페이지
Huagongshe 오픈 프로젝트:[email protected]AI 접속: llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.7.8
  1. 홈
  2. /화합물

알릴 아이소발레르산

Allyl isovalerate

HCID 17816
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
2835-39-4
표준 SMILES
C=CCOC(=O)CC(C)C
InChIKey
HOMAGVUCNZNWBC-UHFFFAOYSA-N
분자식
C8H14O2
평균 분자량
142.2 g/mol
단동위원소 질량
142.09937969

개요

Allyl isovalerate is a clear colorless to pale yellow liquid with overripe fruit odor and an apple taste. (NTP, 1992)

이름 및 식별자

우선 이름
Allyl isovalerate
IUPAC
prop-2-enyl 3-methylbutanoate
현지명
알릴 아이소발레르산
영어명
ALLYL ISOVALERATE
분자식
C8H14O2
분자량
142.2

이름 및 동의어

ALLYL ISOVALERATE2835-39-4Allyl isopentanoateAllyl isovalerianateIsovaleric acid, allyl ester2-Propenyl 3-methylbutanoate2-Propenyl isovalerateAllyl 3-methylbutyrateButanoic acid, 3-methyl-, 2-propenyl ester2-Propenyl isopentanoateprop-2-en-1-yl 3-methylbutanoateFEMA No. 2045
이름 더 보기
알릴아이소발레르산알릴이소발레산알릴아이소발레르산(ALLYLISOVALERATE)알릴아이소발레레이트알릴아이소발레레이트2-프로페닐3-메틸부타노에이트FEMA 2045femano.20452-propenylisovalerateALLYL-3-METHYL BUTYRATE
3-Methylbutyric acid, allyl esterNCI-C54717Butyric acid, 3-methyl-, allyl ester3-Methylbutanoic acid, 2-propenyl esterDTXSID4039233Butanoic acid, 3-methyl-, 2-propen-1-yl esterNSC-186063551Z86V7T

데이터베이스 식별자

CAS
2835-39-4
PubChem CID
17816
DTXSID
DTXSID4039233

물성

구조 계산 물성

XLogP
2
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
5
무거운 원자 수
10
형식 전하
0
복잡도
116

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Esters, Other
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
OdorPLEASANT OVER-RIPE FRUIT ODOR
TasteAPPLE TASTE
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 2건

0.882 at 75 °F (NTP, 1992) - Less dense than water; will float

0.879-0.884

Flavoring AgentsEU Flavoring substances
Color/FormLIQUID
Solubility · 3건

less than 0.1 mg/mL at 61.7 °F (NTP, 1992)

Insoluble in water and miscible with perfume and flavour materials

1ml in 1ml 95% ethanol (in ethanol)

Flash Point · 2건

103.5 °F (NTP, 1992)

40 °C

Boiling Point · 4건

306.1 °F at 729 mmHg (NTP, 1992)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P262, P264, P270, P280, P301+P316, P302+P352, P303+P361+P353, P316, P321, P330, P361+P364, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1598 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H301: Toxic if swallowed [Danger Acute toxicity, oral]

유해성 정보

Regulatory Information · 3건

Chemical: Butanoic acid, 3-methyl-, 2-propenyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Butanoic acid, 3-methyl-, 2-propenyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Aliphatic allyl esters: Human health tier II assessment
DOT LabelFlammable Liquid Poison
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this chemical include skin irritation.
Hazards Summary · 1건

A mutagen, tumorigen, and moderate skin irritant; Causes somnolence in lethal-dose feeding studies of rats; [RTECS] Emergency treatment: Irritants; [HSDB] Safe when used as a flavoring agent in food; ADI = 0-0.12 mg/kg bw; [JECFA] A skin irritant; [CAMEO]

FDA Requirements · 2건

172.515

화학 및 산업

약리 정보

Metabolism/Metabolites · 1건

Allyl isovalerate is metabolized to isovaleric acid, which can conjugate with glycine, and allyl alcohol, which could then be further metabolized via two pathways to form either acrolein or glycidol, from which a variety of metabolites could result (L1276).

Cellular LocationsCytoplasm

용도 및 제조

Uses · 3건

Used as a fragrance in creams and lotions and as a flavoring agent; [HSDB]

FRAGRANCE, EG, IN CREAMS & LOTIONS; FLAVORING AGENT IN FOODS, EG, BAKED GOODS

Allyl isovalerate has been used since the 1950s as a raw material for fragrances in cosmetics, lotions and perfumes and in certain food products, although it is not known whether it is currently used in this way (L1276).

U.S. Exports · 2건

(1977) No Data

(1979) No Data

U.S. Imports · 2건

(1977) No Data

(1979) No Data

U.S. Production · 2건

(1977) PROBABLY GREATER THAN 4.54X10+5 GRAMS

(1979) PROBABLY GREATER THAN 4.54X10+5 GRAMS

Methods of Manufacturing · 2건

DIRECT ESTERIFICATION OF ALLYL ALCOHOL WITH ISOVALERIC ACID UNDER AZEOTROPIC CONDITIONS

SYNTH BY DIRECT ESTERIFICATION IN PRESENCE OF BENZENE.

Use Classification · 3건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 4건

관련 반응

0건
반응 기록 만들기

현재 필터 조건에 해당하는 반응 기록이 없습니다.

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
ChEMBL
CHEMBL1887355
ChEBI
CHEBI:82380
UNII
3551Z86V7T
EC Number
220-609-7
Nikkaji
J36.953E

89-90 °C

161.00 °C. @ 760.00 mm Hg

155 °C

Vapor Pressure · 2건

13 mmHg at 71.6 °F ; 16.8 mmHg at 86.0 °F (NTP, 1992)

13.0 [mmHg]

물리화학적 성질

끓는 점
155 °C · 155 °C(lit.)
밀도
0.88 g/mL · 0.88 g/mL at 25 °C(lit.)
FEMA
2045 · 2045 | ALLYL ISOVALERATE
굴절률
20 · n20/D 1.416(lit.)
인화점
139 °F · 139 °F
용해도
Insoluble in water, soluble in alcohol, miscible with perfume and flavor materials. Poorly soluble in Propylene glycol.
냄새
10 % · 디프로필렌 글리콜 중 10.00%. 달콤한 과일 바나나 사과 파인애플 체리
생물학적 소스
synthetic
냄새 유형
과일 같은
JECFA Number
7 · 7
주요 응용
향료 및 향
화장품 원료 기능
향수
InChI
1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3
InChIKey
HOMAGVUCNZNWBC-UHFFFAOYSA-N
SMILES
CC(C)CC(=O)OCC=C
LogP
2.4 · 2.40
EPA
Allyl isovalerate (2835-39-4)

화학적 성질

Organic compound.

121.1164

Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Special Reports · 2건

A REVIEW WITH 8 REF ON ALLYL ISOVALERATE INCLUDING TOXICITY, IRRITATION, SENSITIZATION, & METABOLISM.[OPDYKE DL J; FOOD COSMET TOXICOL 17 (SUPPL) 703 (1979)]

DHHS/NTP; Carcinogenesis Studies of Allyl Isovalerate in F344/N Rats and B6C3F1 Mice (Gavage Studies) Technical Report Series No. 253 (1983) NIH Publication No.83-2509

Reactivity ProfileALLYL ISOVALERATE may react vigorously with strong oxidizing agents. Can react exothermically with reducing agents (such as alkali metals and hydrides) to release gaseous hydrogen. May react exothermically with both acids and bases.
Air and Water ReactionsInsoluble in water.
Hazard Classes and Categories · 2건

Flam. Liq. 3 (100%)

Acute toxicity (ingestion) - category 3

안전 및 보호

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.

독성 정보

Treatment · 1건

Consider dilution with water or milk in case of ingestion. After inhalation, move patient to fresh air and monitor for respiratory distress. In case of eye exposure, irrigate exposed eyes with copious amounts of room temperature water for at least 15 minutes. (T36)

Health EffectsHarmful in contact with skin and if swallowed. Exposure via inhalation may result in bronchospasm and rarely, upper airway swelling or acute lung injury (T36, L1275).
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity Summary · 1건

Allyl isovalerate has low irritancy potential. It is deduced that one of its metabolites, isovaleric acid, is toxic, based upon the effects of an inborn error of leucine metabolism caused by isovaleryl-coenzyme A dehydrogenase deficiency (L1276).

Signs and SymptomsIrritating to eyes, respiratory system, and skin. Headache, rhinorrhea, cough, shortness of breath, chest pain (L1275).
Ongoing Test Status · 1건

The following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=2835-39-4]

Natural Pollution SourcesNOT REPORTED FOUND IN NATURE.
Carcinogen Classification · 6건

Allyl isovalerate

Group 3: Not classifiable as to its carcinogenicity to humans

Volume 36: (1985) Allyl Compounds, Aldehydes, Epoxides and Peroxides

1999

1998

Allyl isovalerate

Non-Human Toxicity Excerpts · 1건

Allyl isovalerate (AI) was evaluated for the induction of sex-linked recessive lethal mutations in Drosophila melanogaster by the National Toxicology Program. Canton-S wild-type males were treated with concentrations of AI that result in approximately 30% mortality. Following treatment, males were mated individually to 3 harems of Basc virgin females to produce 3 broods for analysis. All dietary concentrations (1200, 1600, 2000, and 4500 ppm) of AI tested gave negative results.

Evidence for Carcinogenicity · 1건

Evaluation: No epidemiological data relevant to the carcinogenicity of allyl isovalerate were available. There is limited evidence in experimental animals for the carcinogenicity of allyl isovalerate. Overall evaluation: Allyl isovalerate is not classifiable as to its carcinogenicity to humans (Group 3).

National Toxicology Program Studies · 1건

Carcinogenesis studies of allyl isovalerate (96% pure) were conducted by administering the test chemical in corn oil by gavage to groups of 50 male and 50 female F344/N rats and to groups of 50 male and 50 female B6C3F1 mice at doses of 31 or 62 mg/kg. ... Doses were admin five times per wk for 103 wk. Groups of 50 rats and 50 mice of each sex received corn oil by gavage on the same dosing schedule and served as vehicle controls. ... Under the conditions of these studies, allyl isovalerate ... /caused/ mononuclear cell leukemia in male F344/N rats and lymphoma in female B6C3F1 mice.

Toxicity DataLD50: 230 mg/kg (Oral, Rat) (L1275) LD50: 500 mg/kg (Oral, Mouse) (L1275) LD50: 560 mg/kg (Dermal, Rabbit) (L1275)

규제 정보

FDA Requirements · 2건

172.515

121.1164

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
NY1412000
ridadr
UN 1992 3/PG 3
독성
mouse,LDLo,oral,500mg/kg (500mg/kg),BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)SKIN AND APPENDAGES (SKIN): HAIR: OTHER,National Toxicology Program Technical Report Series.
risk_code
21/22-36/37/38
hazard_code
Xn
safety_code
26-36
포장분류
III
위험 등급
3.2
기존화학 물질
KE-23570
Hazard Classifications
Acute Tox. 3 DermalAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스
3 - Flammable liquids
유해 물질 데이터
2835-39-4(Hazardous Substances Data)

Butanoic acid, 3-methyl-, 2-propen-1-yl ester: ACTIVE

REPORTED USES: NON-ALCOHOLIC BEVERAGES 8.6 PPM; ICE CREAM, ICES, ETC 18 PPM; CANDY 22 PPM; BAKED GOODS 15-48 PPM; GELATINS & PUDDINGS 1.0 PPM.

FLAVOR USEFUL IN: APPLE, CHERRY FRUIT BLENDS

FEMA NUMBER 2045

응용 분야 · 2건

용도Allyl Isovalerate is a synthetic flavoring agent that is a stable, color- less to light yellow liquid of fruity odor. it should be stored in glass or tin containers. it has usage in fruit flavors with applications in beverages, baked goods, ice cream, and candy at 8–50 ppm.

일반 설명Clear colorless to pale yellow liquid with overripe fruit odor and an apple taste.

제조 방법

By direct esterification in the presence of benzene.

상·하류 제품 정보

상류 원료

Concentrated sulfuric acid알릴 알코올

공급사24 곳

陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
梯希爱(上海)化工贸易有限公司021-61109150 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
康迪斯化工(湖北)有限公司13125172151 · [email protected]
上海鑫凯化学科技有限公司021-58930698 15921516558 · [email protected]
普善实业(陕西)有限公司029-81310890 18165209495 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
天津荣燊化工有限公司18317763565; 18317763565 · [email protected]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
河北贞佳新材料有限公司0319-5925599 13315915972
BOC Sciences[email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
上海易恩化学技术有限公司400-400-1332688 18019345275 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]