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110-15-6 molecular structure
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butanedioic acid

ChemBase ID: 25
Molecular Formular: C4H6O4
Molecular Mass: 118.08804
Monoisotopic Mass: 118.02660867
SMILES and InChIs

SMILES:
OC(=O)CCC(=O)O
Canonical SMILES:
OC(=O)CCC(=O)O
InChI:
InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
InChIKey:
KDYFGRWQOYBRFD-UHFFFAOYSA-N

Cite this record

CBID:25 http://www.chembase.cn/molecule-25.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butanedioic acid
IUPAC Traditional name
succinic acid
Brand Name
Katasuccin
Kyselina jantarova
Synonyms
1,2-Ethanedicarboxylic acid
Acid of amber
Amber acid
Asuccin
Bernsteinsaure
Butanedioic acid
Butanedionic acid
Dicarboxylic acid
Dihydrofumaric acid
Ethanedicarboxylic acid
Ethylene succinic acid
Ethylenesuccinic acid
Sal succini
Succinate
Succinellite
Succinicum acidum
Succinicun acidum
Spirit of amber
Succinic acid
Succinic acid ACS
Amber acid, Butanedioic acid, Ethylenesuccinic acid
SUCCINIC ACID FREE ACID ACS REAGENT GRADE
SUCCINIC ACID FREE ACID
1,4-Butanedioic Acid
A 12084
Katasuccin
NSC 106449
NSC 25949
Wormwood Acid
Yantar-antitox
Succinic acid
ethane-1,2-dicarboxylic acid
Succinic acid, ACS
丁二酸
琥珀酸
丁二酸
丁二酸, ACS
CAS Number
110-15-6
EC Number
203-740-4
MDL Number
MFCD00002789
Beilstein Number
1754069
Merck Index
148869
PubChem SID
24864715
24902009
24899842
160963488
24899751
24848479
24902010
24848478
46505859
24899568
PubChem CID
1110
CHEBI ID
15741
CHEMBL
576
Chemspider ID
1078
DrugBank ID
DB00139
FEMA ID
4719
Unique Ingredient Identifier
AB6MNQ6J6L
Wikipedia Title
Succinic_acid
Council of Europe Number
24
Flavis Number
8.024

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.5541666  H Acceptors
H Donor LogD (pH = 5.5) -2.5536554 
LogD (pH = 7.4) -5.4738803  Log P -0.39848298 
Molar Refractivity 23.537 cm3 Polarizability 9.383458 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.53  LOG S 0.25 
Solubility (Water) 2.11e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
58 g/L (20 °C) in water expand Show data source
83.2 mg/mL at 25 oC [YALKOWSKY,SH & HE,Y (2003)] expand Show data source
DMSO expand Show data source
H2O: soluble0.5 M, clear, colorless expand Show data source
Methanol expand Show data source
Soluble in water (increasing with temperature). Soluble in alcohol, methanol expand Show data source
Apperance
Crystalline expand Show data source
Powder expand Show data source
White Solid expand Show data source
Melting Point
184°C expand Show data source
184-186 °C(lit.) expand Show data source
185-188 °C expand Show data source
185-190 °C expand Show data source
185-191 °C expand Show data source
186-188°C expand Show data source
187- 189°C expand Show data source
187-189°C expand Show data source
188-190°C expand Show data source
Boiling Point
235 °C(lit.) expand Show data source
235°C expand Show data source
235°C expand Show data source
Flash Point
206°C (402.8°F) expand Show data source
206°C(402°F) expand Show data source
Density
1.56 expand Show data source
1.56 g/cm3 expand Show data source
Hydrophobicity(logP)
-0.7 expand Show data source
pKa
pKa1 = 4.2
pKa2 = 5.6
expand Show data source
Organoleptic
sour expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
WM4900000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
37/38-41 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37/39 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
H318-H315-H335-H303 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (172.861) expand Show data source
FDA 21 CFR (184.1091) expand Show data source
Allergens
no known allergens expand Show data source
no known allergens, no known allergens expand Show data source
Purity
≥99% expand Show data source
≥99.0% expand Show data source
≥99% expand Show data source
≥99.0% expand Show data source
≥99.0% (T) expand Show data source
≥99.5% expand Show data source
≥99.5% (T) expand Show data source
95+% expand Show data source
99% expand Show data source
99.0% min expand Show data source
99+% expand Show data source
Grade
ACS expand Show data source
ACS reagent expand Show data source
Halal expand Show data source
Kosher expand Show data source
matrix substance for MALDI-MS expand Show data source
natural expand Show data source
NI expand Show data source
puriss. p.a. expand Show data source
purum p.a. expand Show data source
REAGENT expand Show data source
ReagentPlus® expand Show data source
SAJ first grade expand Show data source
SAJ special grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Suitability
in accordance for IR spectroscopy expand Show data source
suitable for cell culture expand Show data source
suitable for insect cell culture expand Show data source
Ignition Residue
≤0.02% expand Show data source
≤0.05% (as SO4) expand Show data source
Impurities
≤0.0005% Phosphorus (P) expand Show data source
≤0.001% N compounds expand Show data source
≤0.001% total nitrogen (N) expand Show data source
≤0.01% Insoluble matter expand Show data source
≤0.01% insolubles expand Show data source
Cation Traces
Al: ≤0.0005% expand Show data source
Ca: ≤0.001% expand Show data source
Ca: ≤50 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Cd: ≤50 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Co: ≤50 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤0.0005% expand Show data source
Cu: ≤5 mg/kg expand Show data source
Cu: ≤50 mg/kg expand Show data source
Fe: ≤0.0005% expand Show data source
Fe: ≤5 mg/kg expand Show data source
Fe: ≤5 ppm expand Show data source
Fe: ≤50 mg/kg expand Show data source
heavy metals (as Pb): ≤5 ppm expand Show data source
K: ≤0.005% expand Show data source
K: ≤100 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤0.0005% expand Show data source
Mg: ≤10 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤0.005% expand Show data source
Na: ≤100 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
NH4+: ≤0.05% expand Show data source
NH4+: ≤10 mg/kg expand Show data source
NH4+: ≤5 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Ni: ≤50 mg/kg expand Show data source
Pb: ≤0.001%