2-에틸부티르 산

2-에틸부티르산 · Acetic acid, diethyl- · FEMA 2429 · 2-ethylbutyric · DIETHYLACETIC ACID · Aceticacid,diethyl- · 2-ETHYL BUTANOIC ACID · (C2H5)2CHCOOH

https://huagongshe.com/ko/chemical/6915

식별자 및 물리적 특성

CAS No.	88-09-5
분자식	C6H12O2
평균 분자량	116.16 g/mol
단동위원소 질량	116.08372962 g/mol
SMILES	CCC(CC)C(=O)O
InChIKey	OXQGTIUCKGYOAA-UHFFFAOYSA-N
PubChem CID	6915
ChEMBL	CHEMBL184290
ChEBI	CHEBI:173424
EC No.	201-796-4
DTXSID	DTXSID2041418
현지명	2-에틸부티르 산

화학 및 물리적 성질

XLogP	1.7
극성 표면적	37.3
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
물질 분류	Other Classes -> Organic Acids
지질	Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials Properties	Boiling point
향료	Fragrance Ingredient (2-Ethylbutyric acid) -> IFRA transparency List
LogP(분배 계수)	1.68
식품 첨가물	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
밀도	0.917-0.9220.92 g/mL at 25 °C (lit.)
향미제	EU Flavoring substances
용해도	18 mg/mL at 20 °Cmiscible with alcohol, ethersoluble in water 1 ml in 65 ml(in ethanol)18g/L
끓는 점	99.00 to 101.00 °C. @ 18.00 mm Hg99 °C (18 mm Hg)99-101 °C/18 mmHg (lit.)
녹는점	-15 °C-16--13 °C (lit.)
증기압	0.18 [mmHg]0.08 mm Hg ( 20 °C)
굴절률	n20/D 1.413(lit.)
FEMA	2429 \| 2-ETHYLBUTYRIC ACID
인화점	190 °F
저장 조건	Store below +30°C.
물리적 상태	투명한 액체
pKa(산도 계수)	pKa: 4.751(25°C)
색상	무색 내지 거의 무색
냄새	프로필렌 글리콜 중 10.00%. 산성 과일향 위스키 드라이 베리
pH	3 (18g/l, H2O, 20℃)
폭발한계	1.4%(V)
향취 유형	산성의
생물학적 소스	synthetic
용해도	18g/L(20℃)
Merck	14,3110
JECFA Number	257
BRN	1098634
헨리 상수	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(분배 계수)	1.68
NIST	Butanoic acid, 2-ethyl-(88-09-5)
EPA	2-Ethylbutyric acid (88-09-5)

화학적 성질

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

안전 및 규제

GHS 분류	DangerH311 (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.H227: Combustible liquid [Warning Flammable liquids]
규제 정보	Chemical: Butanoic acid, 2-ethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com.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/247202-Ethylbutyric acid: Does not have an individual approval but may be used under an appropriate group standard
유해성 요약	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 irritantHarmful by skin absorption[Acros Organics MSDS]
Hazard Classes and Categories	Acute Tox. 3 (97.3%)Flammable liquids - Category 4
수질 위해 등급(WGK)	1
TSCA 등재 상태	TSCA listed
RTECS 번호	ET1400000
운송 번호(UN)	UN 2810 6.1/PG 3
독성	LD50 orally in Rabbit: 2200 mg/kg LD50 dermal Rabbit 478 mg/kg
관세 코드	29159080
위험 문구(R)	21-36/37/38-34

용도

출처

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

용도

2-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 및 합성 방법

제조 방법

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