기본 정보
- 표준 SMILES
COC(=O)CC(C)C- InChIKey
OQAGVSWESNCJJT-UHFFFAOYSA-N- 분자식
- C6H12O2
- 평균 분자량
- 116.16 g/mol
- 단동위원소 질량
- 116.08372962
개요
Methyl isovalerate appears as a colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air. May be slightly toxic by ingestion and inhalation. Used to make other chemicals.
이름 및 식별자
- 우선 이름
- Methyl isovalerate
- IUPAC
- methyl 3-methylbutanoate
- 현지명
- 메틸 이소발레레이트
- 영어명
- Methyl isovalerate
- 분자식
- C6H12O2
- 분자량
- 116.16
이름 및 동의어
Methyl isovalerateMethyl 3-methylbutanoate556-24-1Butanoic acid, 3-methyl-, methyl esterFEMA No. 2753Methyl isovalerate (natural)EINECS 209-117-3Methyl iso-valerateisopentanoic acid methyl esterBRN 1699922UNII-QPS4788198QPS4788198
이름 더 보기
메틸아이소발레레이트메틸아이소발레르산메틸이소발레레이트이소발레르산,메틸에스테르,이소펜탄오에이트,메틸이소발레레이트메틸아이소발레르산(METHYLISOVALERATE)메틸 아이소발레레이트METHYL ISOPENTANOATEMethylIsovalerate>Methylisovalerate,98%methyl3-methylbutyrateMETHYL ISO VALERIANATEIsovaleric acid methylmethyl3-methylbutanoate
METHYL ISOVALERATE [MI]DTXSID5060300METHYL ISOVALERATE [FCC]FEMA 2753METHYL ISOVALERATE [FHFI]4-02-00-00897 (Beilstein Handbook Reference)UN 2400RefChem:157910
데이터베이스 식별자
- CAS
556-24-1- PubChem CID
- 11160
- DTXSID
DTXSID5060300- ChEBI
CHEBI:89832- UNII
- QPS4788198
- EC Number
- 209-117-3
- Nikkaji
- J47.113E
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 76.6
실험 및 물리화학적 성질
Chemical ClassesFlammable agents - 3rd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Methyl isovalerate) -> IFRA transparency List
LogP
1.82
1.82
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.852-0.857
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, most fixed oils; insoluble water
(in ethanol)
Boiling Point
114.00 to 115.00 °C. @ 760.00 mm Hg
115-117 °C
Refractive Index1.413-1.416
Physical Description
Methyl isovalerate appears as a colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air. May be slightly toxic by ingestion and inhalation. Used to make other chemicals.
colourless liquid/herbaceous, fruity odour
물리화학적 성질
- 녹는점
- -91 °C · -91°C (estimate)
- 끓는 점
- 114 · 114-115 °C (lit.)
- 밀도
- 0.881 g/mL · 0.881 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.393(lit.)
- FEMA
- 2753 · 2753 | METHYL ISOVALERATE
- 인화점
- 58 °F · 58 °F
- 용해도
- soluble in Chloroform, Ethyl Acetate
- 색상
- 무색 내지 거의 무색
- Specific Gravity
- 0.88 · 0.88
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 강한 사과 과일 파인애플
- 냄새 유형
- 과일 같은
- Odor Threshold
- 0.0022 ppm · 0.0022ppm
- 생물학적 소스
- synthetic
- 수용성
- 불용성
- Merck
- 14 · 14,6093
- JECFA Number
- 195 · 195
- BRN
- 1699922 · 1699922
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
- InChIKey
- OQAGVSWESNCJJT-UHFFFAOYSA-N
- SMILES
- COC(=O)CC(C)C
- LogP
- 1.59 · 1.59
- NIST
- 3 · Butanoic acid, 3-methyl-, methyl ester(556-24-1)
- EPA
- 3 · Butanoic acid, 3-methyl-, methyl ester (556-24-1)
화학적 성질
Methyl isovalerate has a strong, pungent, apple-like odor and a bitter flavor. This compound is also reported to have an herbaceous, fruity odor.
안전 및 규제
GHS 분류
GHS Classification
Warning
H226 (95.5%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1646 reports by companies from 5 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, methyl ester
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 3-methyl-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, methyl ester: Environment tier I assessment
DOT LabelFlammable Liquid
Fire Hazards
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
· May cause toxic effects if inhaled or absorbed through skin.
DOT ID and Guide2400 130
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity Profile
METHYL ISOVALERATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
DOT Hazard Classification
Methyl isovalerate
UN2400
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG II: the degree of danger presented by the material is medium
Air and Water ReactionsHighly flammable. Insoluble in water.
Hazard Classes and Categories
Flam. Liq. 3 (95.5%)
Flammable agents - 3rd degree
안전 및 보호
Fire FightingExcerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
General First Aid:
Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire Spill ResponseExcerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Isolation and Evacuation
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Immediate precautionary measure
Personal Protective Equipment (PPE)Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Emergency Response Planning GuidelinesCAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NY1510000
- ridadr
- UN 2400
- HS 번호
- 29159000
- risk_code
- 11
- hazard_code
- F
- safety_code
- 16
- 포장분류
- II
- 위험 등급
- 3
- 기존화학 물질
- KE-23564
- F 고인화성물질
- 13
- Hazard Classifications
- Flam. Liq. 2
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 3-methyl-, methyl ester: ACTIVE
응용 분야
개요Methyl isovalerate has a strong, pungent, apple-like odor and a bitter flavor. It may be prepared by esterification of isovaleric acid with methyl alcohol at the boil in the presence of concentrated H2SON4.
출처Reported found in the juice of a few varieties of Florida oranges, pineapple, apple, banana, bilberry, blueberry, strawberry, melon, peas, peppermint oil, pepper, blue, Gruyere and parmesan cheese, coffee, honey, olive, mushroom, jackfruit, cherimoya, sage, custard apple, nectarine, lamb’s lettuce and cape gooseberry
일반 설명A colorless liquid. Flash point below 70°F. Less dense than water and insoluble in water. Vapors heavier than air. May be slightly toxic by ingestion and inhalation. Used to make other chemicals.
제조 방법
By esterification of isovaleric acid with methyl alcohol at the boil in the presence of concentrated H2SO4.
상·하류 제품 정보
상류 원료
하류 제품
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