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HCID 47생성일: 2026년 11월 3일

3-메틸-2-옥소발레릭산

3-메틸-2-옥소발레릭산 · 3-METHYL-2-OXOPENTANOIC ACID · α-Keto-β-methylvaleric acid · 2-KETO-3-METHYLVALERIC ACID · Pentanoic acid, 3-methyl-2-oxo- · 3-METHYL-2-OXOVALERIC · METHYLETHYLPYRUVIC ACID · 3-methyl-2-oxovalericaci

https://huagongshe.com/ko/chemical/47

식별자 및 물리적 특성

CAS No.	1460-34-0
분자식	C6H10O3
평균 분자량	130.14 g/mol
단동위원소 질량	130.06299418 g/mol
SMILES	CCC(C)C(=O)C(=O)O
InChIKey	JVQYSWDUAOAHFM-UHFFFAOYSA-N
PubChem CID	47
ChEBI	CHEBI:35932
EC No.	215-955-0
DTXSID	DTXSID50862670
현지명	3-메틸-2-옥소발레릭산

화학 및 물리적 성질

XLogP	1.1
극성 표면적	54.4
수소 결합 공여자 수	1
수소 결합 수용자 수	3
회전 가능 결합 수	3
무거운 원자 수	9
형식 전하	0
복잡도	128
식품 첨가물	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
향미제	EU Flavoring substances
용해도	Soluble in waterSoluble (in ethanol)DMSO : 130 mg/mL (998.92 mM)
끓는 점	233 °C84 °C / 18mmHg
Physical Description	White crystalline powderslight fruity aroma
Collision Cross Section	127.1 Å² [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]127.3 Å² [M-H]-
녹는점	42°C
밀도	1.087±0.06 g/cm3(Predicted)
FEMA	3870 \| 3-METHYL-2-OXOPENTANOIC ACID
저장 조건	Refrigerator
pKa(산도 계수)	2.65±0.54(Predicted)
물리적 상태	powder to crystal
색상	흰색에서 밝은 노란색
JECFA Number	632
InChI	1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChIKey	JVQYSWDUAOAHFM-UHFFFAOYSA-N
SMILES	CC(C(C(O)=O)=O)CC
LogP(분배 계수)	0.17

안전 및 규제

GHS 분류	WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.
규제 정보	alpha-Keto-beta-methylvaleric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Eye Irrit. 2A (100%)
건강 영향	Chronically high levels of 3-methyl-2-oxovaleric acid are associated with Maple Syrup Urine Disease.
독성 요약	3-Methyl-2-oxovaleric acid is produced from isoleucine by cytosolic branched chain aminotransferase 1, whereupon it is further degraded by branched chain keto acid dehydrogenase E1 to 2-methyl-1-hydroxybutyl-ThPP. It is used as a clinical marker for maple syrup urine disease (MSUD). MSUD is caused by a deficiency of the branched-chain -keto acid dehydrogenase complex resulting in an accumulation of branched-chain amino acids and the corresponding -keto-and -hydroxy acids in blood, urine and cerebrospinal fluid causing neurological damage and mental retardation.
Carcinogen Classification	No indication of carcinogenicity to humans (not listed by IARC).
수질 위해 등급(WGK)	WGK 3
관세 코드	2918300090
위험 문구(R)	36/37/38-36
위험 표시	Xi
안전 문구(S)	26-36/37/39-36
기존화학 물질	KE-24680
위험 등급	Eye Irrit. 2
저장 분류	11 - Combustible Solids

CAS No.

1460-34-0

분자식

C6H10O3

평균 분자량

130.14 g/mol

단동위원소 질량

130.06299418 g/mol

SMILES

CCC(C)C(=O)C(=O)O

InChIKey

JVQYSWDUAOAHFM-UHFFFAOYSA-N

PubChem CID

ChEBI

CHEBI:35932

EC No.

215-955-0

DTXSID

DTXSID50862670

현지명

3-메틸-2-옥소발레릭산

화학 및 물리적 성질

XLogP

1.1

극성 표면적

54.4

수소 결합 공여자 수

수소 결합 수용자 수

회전 가능 결합 수

무거운 원자 수

형식 전하

복잡도

128

식품 첨가물

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

향미제

EU Flavoring substances

용해도

Soluble in waterSoluble (in ethanol)DMSO : 130 mg/mL (998.92 mM)

끓는 점

233 °C84 °C / 18mmHg

Physical Description

White crystalline powderslight fruity aroma

Collision Cross Section

127.1 Å² [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]127.3 Å² [M-H]-

녹는점

42°C

밀도

1.087±0.06 g/cm3(Predicted)

FEMA

3870 | 3-METHYL-2-OXOPENTANOIC ACID

저장 조건

Refrigerator

pKa(산도 계수)

2.65±0.54(Predicted)

물리적 상태

powder to crystal

색상

흰색에서 밝은 노란색

JECFA Number

632

InChI

1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

InChIKey

JVQYSWDUAOAHFM-UHFFFAOYSA-N

SMILES

CC(C(C(O)=O)=O)CC

LogP(분배 계수)

0.17

안전 및 규제

GHS 분류

WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.

규제 정보

alpha-Keto-beta-methylvaleric acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories

Eye Irrit. 2A (100%)

건강 영향

Chronically high levels of 3-methyl-2-oxovaleric acid are associated with Maple Syrup Urine Disease.

독성 요약

3-Methyl-2-oxovaleric acid is produced from isoleucine by cytosolic branched chain aminotransferase 1, whereupon it is further degraded by branched chain keto acid dehydrogenase E1 to 2-methyl-1-hydroxybutyl-ThPP. It is used as a clinical marker for maple syrup urine disease (MSUD). MSUD is caused by a deficiency of the branched-chain -keto acid dehydrogenase complex resulting in an accumulation of branched-chain amino acids and the corresponding -keto-and -hydroxy acids in blood, urine and cerebrospinal fluid causing neurological damage and mental retardation.

Carcinogen Classification

No indication of carcinogenicity to humans (not listed by IARC).

수질 위해 등급(WGK)

WGK 3

관세 코드

2918300090

위험 문구(R)

36/37/38-36

위험 표시

안전 문구(S)

26-36/37/39-36

기존화학 물질

KE-24680

위험 등급

Eye Irrit. 2

저장 분류

11 - Combustible Solids