2-Methylbutanal (HCID 7284)

개요

2-methylbutanal is a methylbutanal in which the methyl substituent is at position 2. It has a role as a volatile oil component, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a methylbutanal and a 2-methyl-branched fatty aldehyde.

이름 및 식별자

우선 이름: 2-Methylbutanal
IUPAC: 2-methylbutanal
현지명: 2-메틸부티랄데이히드
영어명: 2-Methylbutyraldehyde
분자식: C5H10O
분자량: 86.13

이름 및 동의어

2-Methylbutyraldehyde2-METHYLBUTANAL96-17-32-FormylbutaneButanal, 2-methyl-Butyraldehyde, 2-methyl-Methylethylacetaldehydealpha-MethylbutanalMethyl ethyl acetaldehydealpha-MethylbutyraldehydeFEMA No. 2691DTXSID2021818

이름 더 보기

2-메틸뷰틸알데하이드2-메틸부티랄데이히드2-메틸뷰틸알데하이드2-메틸뷰티르알데하이드2-메틸부티르알데히드Butanal,2-methyl-α-MethylbutanalFEMA 26912-Methyl-1-butanal2-methyl-butyraldehydsec-C4H9CHO2-methyl-butana

47H597M1YYNSC-77077DTXCID201818CHEBI:16182RefChem:476009202-485-62-Ethylpropanal2-Methylbutyric aldehyde

데이터베이스 식별자

CAS: 57456-98-1、96-17-3
PubChem CID: 7284
DTXSID: DTXSID2021818
ChEMBL: CHEMBL2270060
ChEBI: CHEBI:16182
UNII: 47H597M1YY
EC Number: 202-485-6
Nikkaji: J35.111C

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 6
형식 전하: 0
복잡도: 41.2

실험 및 물리화학적 성질

Chemical Classes · 2건

Other Classes -> Aldehydes

Flammable agents - 3rd degree

FragrancesFragrance Ingredient (2-Methylbutyraldehyde) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.799-0.804

Flavoring AgentsEU Flavoring substances

Solubility(in ethanol)

물리화학적 성질

녹는점: -67.38 °C · -67.38°C (estimate)
끓는 점: 90 · 90-92 °C (lit.)
밀도: 0.806 g/mL · 0.806 g/mL at 20 °C 0.804 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.3919(lit.)
FEMA: 2691 · 2691 | 2-METHYLBUTYRALDEHYDE
인화점: 40 °F · 40 °F
저장 조건: 2 · 2-8°C
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 액체
색상: 무색의
냄새: 1 % · 디프로필렌 글리콜 중 1.00%. 곰팡내 나는 코코아 페놀 커피 열매가 많은 맥아 발효 지방 알코올
냄새 유형: 코코아
폭발한계: 1.3 · 1.3-13%(V)
생물학적 소스: synthetic
수용성: 물, 에테르, 알코올에 용해됩니다.
JECFA Number: 254 · 254
BRN: 1633540 · 1633540
Henry's Law Constant: 2.5 · 2.5×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
주요 응용: 향료 및 향
화장품 원료 기능: 향수
InChI: 1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
InChIKey: BYGQBDHUGHBGMD-UHFFFAOYSA-N
SMILES: [H]C(=O)C(C)CC
LogP: 1.23 at · 1.23 at 25℃
NIST: 2 · Butanal, 2-methyl-(96-17-3)
EPA: 2 · 2-Methylbutanal (96-17-3)

화학적 성질

2-Methylbutyraldehyde has a powerful, choking odor with a peculiar cocoa and coffee-like flavor when diluted. This compound is also reported to have a sweet, slightly fruity, chocolate-like taste.

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H225 (> 99.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P272, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1820 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

유해성 정보

Regulatory Information · 6건

Chemical: Butanal, 2-methyl-

Regulation (EC) No 1831/2003 (amended)

Butanal, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanal, 2-methyl- 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)

Status: Active Update: 20-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/11627

Butanal, 2-methyl-: 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.)

Fire Hazards· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Health Hazards· May cause toxic effects if inhaled or absorbed through skin.

Hazards SummaryA mild to severe eye and mild to moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] An eye irritant; [Acros Organics MSDS] See Butyraldehyde.

DOT ID and Guide3371 129

DOT Hazard Classification · 4건

2-Methylbutanal

UN3371

Class 3 Flammable and combustible liquid (49 eCFR § 173.120)

PG II: the degree of danger presented by the material is medium

안전 및 보호

Accidental Release Measures · 2건

· 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 AidGeneral First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).

Isolation and EvacuationImmediate precautionary measure

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.

독성 정보

Toxicity DataLC50 (rat) = 14,000 ppm/4hr

안전 데이터

wgk: 1
tsca: TSCA listed
rtecs: ES3400000
ridadr: UN 3371
HS 번호: 29121900
risk_code: 11-36-43-36/37
hazard_code: F,Xi
safety_code: 16-26-36-39-36/37
포장분류: II
위험 등급: 3
기존화학 물질: KE-23535
F 고인화성물질: 10-23
Hazard Classifications: Aquatic Chronic 2Eye Irrit. 2Flam. Liq. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

UsesUsed as flavoring agent or adjuvant; [FDA]

U.S. Production2023: 8,500,000 - <25,000,000 lb

Industry UsesIntermediate

Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2건

All Other Basic Organic Chemical Manufacturing

Butanal, 2-methyl-: ACTIVE

응용 분야 · 4건

개요2-Methylbutyraldehyde has a powerful, choking odor with a peculiar cocoa and coffee-like flavor when diluted. It has a sweet, slightly fruity, chocolate-like taste. May be prepared by oxidation of sec-butylcarbinol isolated from fermented fusel oil; the dl-form from sec-butyl magnesium bromide and formaldehyde; by reduction of methylethylacetic acid.

출처Reported found in apple juice, berries, grapes, papaya, peach, kohlrabi, onion, leek, peas, potato, bell pepper, tomato, peppermint and spearmint oil, breads, cheeses, milk, egg, fatty and lean fish, meats, beer, cognac, rum, cocoa, coffee, tea, filberts, peanuts, pecans, oat flakes, soybean, olive, passion fruit, plum, beans, mushrooms, trassi, macadamia nut, tamarind, cardamom, rice, quince, lovage leaf, pumpkin, sweet corn, laurel, malt, clary sage, truffle, clam, scallops, squid, Chinese quince and Roman chamomile oil, black currant and Swiss cheese.

용도2-Methylbutyraldehyde is used for lift in woody and cocoa topnote complexes. And also used in cocoa, coffee, wine and nut flavors for lift.

일반 설명2-Methylbutyraldehyde has been identified as one of the important flavor compounds in barley crystal malts, baked potatoes, whole milk powder (WMP).

제조 방법

By oxidation of sec-butylcarbinol isolated from fermented fusel oil; the dl-form from sec-butyl magnesium bromide and formaldehyde; by reduction of methylethylacetic acid