2-Ethylbutyric acid (HCID 6915)

개요

2-Ethylbutanoic acid is a branched-chain fatty acid.

이름 및 식별자

우선 이름: 2-Ethylbutyric acid
IUPAC: 2-ethylbutanoic acid
현지명: 2-에틸부티르 산
영어명: 2-Ethylbutyric acid
분자식: C6H12O2
분자량: 116.16

이름 및 동의어

2-ETHYLBUTYRIC ACID2-Ethylbutanoic acid88-09-5Diethylacetic acidButanoic acid, 2-ethyl-3-Pentanecarboxylic acidAcetic acid, diethyl-2-Ethyl butanoic acidButyric acid, 2-ethyl-alpha-Ethylbutyric acidalpha-Ethylbuytyric acidKyselina diethyloctova

이름 더 보기

2-에틸부티르산2-에틸부티르산FEMA 24292-ethylbutyricAceticacid,diethyl-(C2H5)2CHCOOH2-Ethylbutansαurediethyl-aceticaciDiethylessigsαure

FEMA No. 2429.alpha.-Ethylbutyric acidNSC 11765Kyselina diethyloctova [Czech]DTXSID2041418EINECS 201-796-4IDY8B990KEBRN 1098634

데이터베이스 식별자

CAS: 88-09-5
PubChem CID: 6915
DTXSID: DTXSID2041418
ChEMBL: CHEMBL184290
ChEBI: CHEBI:173424
UNII: IDY8B990KE
EC Number: 201-796-4
Nikkaji: J3.213A

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 8
형식 전하: 0
복잡도: 74.6

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Organic Acids

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (2-Ethylbutyric acid) -> IFRA transparency List

LogP · 2건

1.68

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

물리화학적 성질

녹는점: -16 · -16--13 °C (lit.)
끓는 점: 99 · 99-101 °C/18 mmHg (lit.)
밀도: 0.92 g/mL · 0.92 g/mL at 25 °C (lit.)
증기압: 0.08 mm · 0.08 mm Hg ( 20 °C)
굴절률: 20 · n20/D 1.413(lit.)
FEMA: 2429 · 2429 | 2-ETHYLBUTYRIC ACID
인화점: 190 °F · 190 °F
저장 조건: 30 °C · Store below +30°C.
용해도: 18 g/L · 18g/L
물리적 상태: 투명한 액체
산도 계수 (pKa): 4.751 · pKa: 4.751(25°C)
색상: 무색 내지 거의 무색
냄새: 10 % · 프로필렌 글리콜 중 10.00%. 산성 과일향 위스키 드라이 베리
수소이온지수(pH): 3 · 3 (18g/l, H2O, 20℃)
폭발한계: 1.4 % · 1.4%(V)
냄새 유형: 산성의
생물학적 소스: synthetic
수용성: 18 g/L · 18g/L(20℃)
Merck: 14 · 14,3110
JECFA Number: 257 · 257
BRN: 1098634 · 1098634
Henry's Law Constant: 6.2 · 6.2×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
화장품 원료 기능: 향수
InChI: 1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey: OXQGTIUCKGYOAA-UHFFFAOYSA-N
SMILES: CCC(CC)C(O)=O
LogP: 1.68 · 1.68
NIST: 2 · Butanoic acid, 2-ethyl-(88-09-5)
EPA: 2 · 2-Ethylbutyric acid (88-09-5)

화학적 성질

2-Ethylbutyric acid has a rancid, oily-fruity, acidulous odor

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H311 (97.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]

P262, P264, P264+P265, P270, P280, P302+P352, P305+P351+P338, P316, P321, P337+P317, P361+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1653 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H227: Combustible liquid [Warning Flammable liquids]

유해성 정보

Regulatory Information · 4건

Chemical: Butanoic acid, 2-ethyl-

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

Status: Active Update: 13-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24720

2-Ethylbutyric acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1건

Safe when used as a flavoring agent in food; [JECFA] A reproductive/developmental oral study of rats produced increased kidney weights (without corresponding histopathology), no adverse effects on sexual organs or reproductive parameters, and decreased birth index with NOAEL's of 10 mg/kg/day in males, 50 mg/kg/day in females, 250 mg/kg/day for reproductive toxicity, and 50 mg/kg/day for developmental toxicity; [OECD SIDS] Dermal LD50 (rabbit) = 520 uL/kg; [RTECS] A mild skin, mucous membrane, and severe eye irritant; Harmful by skin absorption; [Acros Organics MSDS]

Hazard Classes and Categories · 2건

Acute Tox. 3 (97.3%)

Flammable liquids - Category 4

안전 데이터

wgk: 1
tsca: TSCA listed
rtecs: ET1400000
ridadr: UN 2810 6.1/PG 3
독성: LD50 orally in Rabbit: 2200 mg/kg LD50 dermal Rabbit 478 mg/kg
HS 번호: 29159080
risk_code: 21-36/37/38-34
hazard_code: C,Xn
safety_code: 26-36/37/39-45-36
포장분류: III
위험 등급: 8
기존화학 물질: KE-10382
자연 발화 온도: 345 °C
Hazard Classifications: Acute Tox. 3 DermalEye Irrit. 2Skin Irrit. 2STOT RE 2 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

UsesUsed as a flavoring agent; [FDA] Used mainly as an intermediate; [OECD SIDS]

Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationButanoic acid, 2-ethyl-: ACTIVE

응용 분야

출처Reported found in guava fruit, wheaten bread and cheeses (Parmesan, blue, cheddar, provolone, Romano and goat), apple, banana, grape, melon, papaya, peach, pineapple and more.

용도2-Ethylbutyric Acid is a flavoring agent that is a clear liquid, color- less, with a rancid odor. it is miscible in alcohol and ether, sparingly soluble in water, and is obtained by chemical synthesis.

제조 방법

By catalytic oxidation of diethylacetaldehyde or by decarboxylation of diethylmalonic acid.

상·하류 제품 정보

상류 원료

디에틸말론 산 개미산 에틸부탄올 2 에틸부틸알데히드 펜탄올(3-)Boronic acid, (2-ethylbutyl)- (9CI)3-클로로펜탄 3-에틸-2-펜타논 에틸2,2-디에틸아세토아세테이트 펜탄

하류 제품

Allyl 2-ethylbutyrate 2-Ethylbutylamine 3-Aminopentane-3-carboxylic acid

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

三门峡奥科化工有限公司0398-3711988 13525866741 · [email protected]

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]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

연결된 노트

불러오는 중…

2-에틸부티르 산

기본 정보

개요