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HCID 47作成日：2026年11月5日

3-メチル-2-オキソ吉草酸

3-メチル-2-オキソ吉草酸 · 2-オキソ-3-メチル吉草酸 · α-ケト-β-メチル吉草酸 · 3-メチル-2-オキソペンタン酸 · 2-ケト-3-メチル吉草酸 · α-オキソ-β-メチル吉草酸 · 2-オキソ-3-メチルペンタン酸 · α-ケト-3-メチル吉草酸

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

識別子と物理属性

CAS No.	1460-34-0
分子式	C6H10O3
平均分子量	130.14 g/mol
単同位体質量	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
現地名	3-メチル-2-オキソ吉草酸

化学・物理的性質

XLogP	1.1
極性表面積	54.4
水素結合供与体数	1
水素結合受容体数	3
回転可能結合数	3
重原子数	9
形式電荷	0
複雑度	128
食品添加物	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
香味料	EU Flavoring substances
溶解度	Soluble in waterSoluble (in ethanol)DMSO : 130 mg/mL (998.92 mM)
沸点	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]-
融点	42°C
密度	1.087±0.06 g/cm3(Predicted)
FEMA	3870 \| 3-METHYL-2-OXOPENTANOIC ACID
貯蔵条件	Refrigerator
pKa（酸解離定数）	2.65±0.54(Predicted)
外観・状態	powder to crystal
色	White to Light yellow
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（分配係数）	0.17
CAS データベース	1460-34-0(CAS DataBase Reference)

安全性と法規制

GHS 分類	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.
規制情報	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%)
健康影響	Chronically high levels of 3-methyl-2-oxovaleric acid are associated with Maple Syrup Urine Disease.
毒性の概要	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).
水環境危害等級（WGK）	WGK 3
税関コード	2918300090
危険文句（R）	36/37/38-36
化審法	(2)-1503
危険表示	Xi
安全措置（S）	26-36/37/39-36
危険等級	Eye Irrit. 2
貯蔵分類	11 - Combustible Solids

3-メチル-2-オキソ吉草酸

CAS No.

1460-34-0

分子式

C6H10O3

平均分子量

130.14 g/mol

単同位体質量

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

現地名

3-メチル-2-オキソ吉草酸

化学・物理的性質

XLogP

1.1

極性表面積

54.4

水素結合供与体数

水素結合受容体数

回転可能結合数

重原子数

形式電荷

複雑度

128

食品添加物

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

香味料

EU Flavoring substances

溶解度

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

沸点

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]-

融点

42°C

密度

1.087±0.06 g/cm3(Predicted)

FEMA

3870 | 3-METHYL-2-OXOPENTANOIC ACID

貯蔵条件

Refrigerator

pKa（酸解離定数）

2.65±0.54(Predicted)

外観・状態

powder to crystal

色

White to Light yellow

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（分配係数）

0.17

CAS データベース

1460-34-0(CAS DataBase Reference)

安全性と法規制

GHS 分類

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.

規制情報

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%)

健康影響

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

毒性の概要

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).

水環境危害等級（WGK）

WGK 3

税関コード

2918300090

危険文句（R）

36/37/38-36

化審法

(2)-1503

危険表示

安全措置（S）

26-36/37/39-36

危険等級

Eye Irrit. 2

貯蔵分類

11 - Combustible Solids