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HCID 77Erstellt: 1. November 2026

2-Isopropylmalic acid

2-ISOPROPYLMALIC ACID · alpha-isopropylmalate · 2-IsopropylMalic acid 98% · 2-Hydroxy-2-isopropylsuccinic acid · 2-Hydroxy-2-isopropylbutanedioic acid · 2-Hydroxy-2-(1-methylethyl)butanedioic acid · (2S)-2-hydroxy-2-propan-2-ylbutanedioic acid · Butanedioic acid, 2-hydroxy-2-(1-methylethyl)-

https://huagongshe.com/de/chemical/77

Molekülstruktur von 2-Isopropylmalic acid

Identifikatoren & physikalische Daten

CAS No.	3237-44-3
Summenformel	C7H12O5
Durchschnittliche Molmasse	176,17 g/mol
Monoisotopische Masse	176,06847348 g/mol
SMILES	CC(C)C(O)(CC(=O)O)C(=O)O
InChIKey	BITYXLXUCSKTJS-UHFFFAOYSA-N
PubChem CID	77
ChEBI	CHEBI:28635
EC No.	630-924-5
DTXSID	DTXSID70863129

Chemische & physikalische Eigenschaften

XLogP	-0,2
Polarare Oberfläche (TPSA)	94,8
H-Brücken-Donoren	3
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	4
Schwere Atome	12
Formalladung	0
Komplexität	198
Collision Cross Section	128.12 Å² [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]
Schmelzpunkt	144-146 °C (lit.)
Siedepunkt	306.4±27.0 °C(Predicted)
Dichte	1.342±0.06 g/cm3(Predicted)
Lagerbedingungen	4°C, away from moisture
Löslichkeit	H2O : ≥ 250 mg/mL (1419.08 mM)
Aggregatzustand	Solid
pKa (Säurekonstante)	3.57±0.28(Predicted)
Farbe	White to off-white
InChI	1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKey	BITYXLXUCSKTJS-UHFFFAOYSA-N
SMILES	CC(C)C(O)(CC(O)=O)C(O)=O

Sicherheit & Vorschriften

GHS-Einstufung	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
Wassergefährdungsklasse (WGK)	3
R-Sätze (R)	36/37/38
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-37/39
Lagerklasse	11 - Combustible Solids

2-Isopropylmalic acid

CAS No.

3237-44-3

Summenformel

C7H12O5

Durchschnittliche Molmasse

176,17 g/mol

Monoisotopische Masse

176,06847348 g/mol

SMILES

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

InChIKey

BITYXLXUCSKTJS-UHFFFAOYSA-N

PubChem CID

ChEBI

CHEBI:28635

EC No.

630-924-5

DTXSID

DTXSID70863129

Chemische & physikalische Eigenschaften

XLogP

-0,2

Polarare Oberfläche (TPSA)

94,8

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

198

Collision Cross Section

128.12 Å² [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]

Schmelzpunkt

144-146 °C (lit.)

Siedepunkt

306.4±27.0 °C(Predicted)

Dichte

1.342±0.06 g/cm3(Predicted)

Lagerbedingungen

4°C, away from moisture

Löslichkeit

H2O : ≥ 250 mg/mL (1419.08 mM)

Aggregatzustand

Solid

pKa (Säurekonstante)

3.57±0.28(Predicted)

Farbe

White to off-white

InChI

1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)

InChIKey

BITYXLXUCSKTJS-UHFFFAOYSA-N

SMILES

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

Sicherheit & Vorschriften

GHS-Einstufung

WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard Classes and Categories

Skin Irrit. 2 (100%)

Wassergefährdungsklasse (WGK)

R-Sätze (R)

36/37/38

Gefahrensymbole

Sicherheitshinweise (S)

26-37/39

Lagerklasse

11 - Combustible Solids