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Ethyl 3-Hydroxybutyrate

HCID 62572
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
35608-64-1
표준 SMILES
CCOC(=O)CC(C)O
InChIKey
OMSUIQOIVADKIM-UHFFFAOYSA-N
분자식
C6H12O3
평균 분자량
132.16 g/mol
단동위원소 질량
132.07864424

개요

Ethyl 3-hydroxybutyrate is a clear colorless liquid. (NTP, 1992)

이름 및 식별자

우선 이름
Ethyl 3-Hydroxybutyrate
IUPAC
ethyl 3-hydroxybutanoate
영어명
Ethyl 3-hydroxybutyrate
분자식
C6H12O3
분자량
132.16

이름 및 동의어

Ethyl 3-hydroxybutyrateEthyl 3-hydroxybutanoate5405-41-4Ethyl beta-hydroxybutyrateButanoic acid, 3-hydroxy-, ethyl esterEthyl dl-3-hydroxybutyrateFEMA No. 3428Butyric acid, 3-hydroxy-, ethyl esterEthyl (1)-3-hydroxybutyrateDTXSID60253053-hydroxybutyric acid ethyl esterNSC-8115
이름 더 보기
3-hydroxybutyrateETHOXIFF3-Hydroxy-butanoic acid ethyl esterButanoicacid,3-hydroxy-,ethylesterFEMA 3428Ethyl 3-hydroxybutyrCH3CH(OH)CH2C(O)OC2H5
NSC-4291652008C87PVDTXCID105305CHEBI:876853-hydroxybutanoic acid ethyl esterRefChem:138698226-456-2252-642-8

데이터베이스 식별자

CAS
35608-64-1、5405-41-4、56816-01-4
PubChem CID
62572
DTXSID
DTXSID6025305
ChEBI
CHEBI:87685
UNII
52008C87PV
EC Number
226-456-2、252-642-8
Nikkaji
J140.266H

물성

구조 계산 물성보충 중

XLogP
0.2
극성 표면적
46.5 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
4
무거운 원자 수
9
형식 전하
0
복잡도
90.3

실험 및 물리화학적 성질

FragrancesFragrance Ingredient (Ethyl 3-hydroxybutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 2건

1.017 (NTP, 1992) - Denser than water; will sink

1.010-1.017

Flavoring AgentsEU Flavoring substances
Solubility · 3건

greater than or equal to 100 mg/mL at 73 °F (NTP, 1992)

100 g in 100 ml water at 23�C

(in ethanol)

Flash Point148 °F (NTP, 1992)
Boiling Point · 3건

338 °F at 760 mmHg (NTP, 1992)

170.00 to 175.00 °C. @ 760.00 mm Hg

170 °C; 67 °C (4 mm Hg)

Refractive Index1.416-1.424
Physical Description · 2건

Ethyl 3-hydroxybutyrate is a clear colorless liquid. (NTP, 1992)

colourless viscous liquid with fruity grape green odour

안전 및 규제

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

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 4% (66 of 1638) of reports.

Warning

H226 (96%): 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 1638 reports by companies from 3 notifications to the ECHA C&L Inventory.

Warning

유해성 정보

Regulatory Information · 2건

Chemical: Butanoic acid, 3-hydroxy-, ethyl ester

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

DOT LabelCombustible Liquid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: This compound may cause irritation.
Reactive GroupAlcohols and Polyols
EPA Safer ChemicalChemical: Butanoic acid, 3-hydroxy-, ethyl ester
Reactivity ProfileETHYL 3-HYDROXYBUTYRATE is incompatible with strong oxidizing agents and strong bases. (NTP, 1992)
Air and Water ReactionsWater soluble.
Hazard Classes and Categories · 2건

Flam. Liq. 3 (96%)

Flammable liquids - Category 4

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 5건

EPA Safer Chemical Functional Use Classes -> Solvents

Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationButanoic acid, 3-hydroxy-, ethyl ester: ACTIVE
응용 분야 · 3건

출처Reported found in passion fruit, rum, sherry, wine, orange juice, guava, pineapple, tea, mango, wood apple, mountain papaya, naranjilla fruit, quince and hog plum (Spondias mombins L.)

용도Ethyl 3-hydroxybutyrate is a fragrance found in wine and Tribolium castaneum. It is a reagent used to synthesize α-azido carboxylic acids. It is also used in Palladium mediated spiroketal synthesis.

일반 설명Ethyl 3-hydroxybutyrate is a clear colorless liquid. (NTP, 1992)

제조 방법

Ethyl 3-hydroxybutyrate is synthesized by catalytic hydrogenation of ethyl acetoacetate.

상·하류 제품 정보

상류 원료

아세트초산에틸n-부탄올

하류 제품

관련 반응

33건
반응 기록 만들기
HRID 139379 반응식
HRID 139379생성물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 154237 반응식
HRID 154237반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 286334 반응식
HRID 286334생성물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 311126 반응식
HRID 311126반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 327865 반응식
HRID 327865생성물로uspto-grants-1993_12
HRID 366988 반응식
HRID 366988생성물로uspto-grants-2000_10
HRID 379329 반응식
HRID 379329생성물로uspto-grants-2001_10
HRID 493448 반응식
HRID 493448반응물로uspto-grants-2009_05
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물리화학적 성질

끓는 점
170 °C · 170 °C (lit.)
밀도
1.017 g/mL · 1.017 g/mL at 25 °C (lit.)
굴절률
20 · n20/D 1.42(lit.)
FEMA
3428 · 3428 | ETHYL 3-HYDROXYBUTYRATE
인화점
148 °F · 148 °F
저장 조건
2 · Sealed in dry,2-8°C
용해도
클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa)
14.45 · 14.45±0.20(Predicted)
물리적 상태
액체
색상
무색의
냄새
100 %에서.과일향이 · 100.00%에서.과일향이 나는 녹색 포도 열대 향
냄새 유형
과일 같은
생물학적 소스
synthetic
JECFA Number
594 · 594
BRN
1446190 · 1446190
화장품 원료 기능
향수
InChI
1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3
InChIKey
OMSUIQOIVADKIM-UHFFFAOYSA-N
SMILES
CCOC(=O)CC(C)O
LogP
-0.02 · -0.02
NIST
3 · Butanoic acid, 3-hydroxy-, ethyl ester(5405-41-4)
EPA
3 · Ethyl 3-hydroxybutyrate (5405-41-4)
화학적 성질 · 1건

Ethyl-3-hydroxybutyrate is a clear colorless viscous liquid and has a fresh, fruity, grape odor. It is one of the main aroma components of wine. It occurs naturally in fruits such as pineapple, tamarillo fruit, caja fruit and naranjilla fruit.

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 should spill this chemical, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated 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 128 [Flammable Liquids (Water-Immiscible)]:
Personal Protective Equipment (PPE) · 1건

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

안전 데이터

wgk
3
tsca
TSCA listed
ridadr
UN 2394
HS 번호
29181980
safety_code
23-24/25
위험 등급
CBL
기존화학 물질
KE-20417
스토리지 클래스
10 - Combustible liquids
부틸3-하이드록시부티레이트
에틸(S)-3-하이드록시부티레이트

추가 설명

정의ChEBI: Ethyl 3-hydroxybutyrate is the fatty acid ethyl ester of 3-hydroxybutyric acid. It has a role as a metabolite. It derives from a 3-hydroxybutyric acid.