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110-17-8 molecular structure
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(2E)-but-2-enedioic acid

ChemBase ID: 3907
Molecular Formular: C4H4O4
Molecular Mass: 116.07216
Monoisotopic Mass: 116.01095861
SMILES and InChIs

SMILES:
OC(=O)/C=C/C(=O)O
Canonical SMILES:
OC(=O)/C=C/C(=O)O
InChI:
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
InChIKey:
VZCYOOQTPOCHFL-OWOJBTEDSA-N

Cite this record

CBID:3907 http://www.chembase.cn/molecule-3907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-but-2-enedioic acid
but-2-enedioic acid
IUPAC Traditional name
fumaric acid
butenedioic acid
Synonyms
Allomaleic acid
trans-Butenedioic acid
Lichenic Acid
FUMARIC ACID
cis-1,2-Ethylenedicarboxylic Acid
Maleinic Acid
MALEIC ACID REAGENT GRADE
cis-Butenedioic acid
Toxilic acid
MALEIC ACID TECHNICAL GRADE
Fumaric acid
Acidum maleicum
(2E)-2-Butenedioic Acid
(2E)-But-2-enedioic Acid
(E)-2-Butenedioic Acid
2-(E)-Butenedioic Acid
(E)-Butenedioic Acid
Bakeshure 451
Bakeshure 470
FC 33
NSC 2752
Petrom
trans-1,2-Ethylenedicarboxylic Acid
trans-2-Butenedioic Acid
Maleic Acid
(2Z)-But-2-ene-1,4-dioic acid
trans-1,2-Ethylenedicarboxylic acid
2-Butenedioic acid
trans-butenedioic acid
Boletic acid
Donitic acid
FUMARIC ACID FREE ACID
Acidum fumaricum
Maleic acid
富马酸
马来酸
富马酸
失水苹果酸
顺丁烯二酸
马来酸
CAS Number
110-17-8
110-16-7
EC Number
203-742-5
203-743-0
MDL Number
MFCD00063177
MFCD00002700
Beilstein Number
605762
605763
Merck Index
144287
PubChem SID
24845580
24900967
160967342
24894967
24854434
24882462
46508977
PubChem CID
444972
CHEBI ID
18012
ATC CODE
D05AX01
CHEMBL
503160
Chemspider ID
10197150
DrugBank ID
DB04299
FEMA ID
2488
KEGG ID
C00122
Unique Ingredient Identifier
88XHZ13131
Wikipedia Title
Fumaric_acid
Council of Europe Number
25
Flavis Number
8.025
E Number
E297

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.5457325  H Acceptors
H Donor LogD (pH = 5.5) -3.1057482 
LogD (pH = 7.4) -6.3127127  Log P -0.04091433 
Molar Refractivity 24.607 cm3 Polarizability 9.126 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.21  LOG S -0.68 
Solubility (Water) 2.41e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
0.63 g/100 mL in water expand Show data source
DMSO expand Show data source
Apperance
Powder expand Show data source
White solid expand Show data source
White Solid expand Show data source
Melting Point
130 - 130.5 °C expand Show data source
137-140 °C expand Show data source
137-140 °C(lit.) expand Show data source
287 °C expand Show data source
287°C (sublimes) expand Show data source
296-299°C expand Show data source
298-300 °C (subl.)(lit.) expand Show data source
299-300°C (sublimes) expand Show data source
ca 299°C subl. expand Show data source
Boiling Point
290°C expand Show data source
ca. 100 °C expand Show data source
Flash Point
127 °C expand Show data source
230 °C expand Show data source
260.6 °F expand Show data source
273 °C (open cup) expand Show data source
273°C(523°F) expand Show data source
446 °F expand Show data source
Auto Ignition Point
1364 °F expand Show data source
740°C expand Show data source
Density
1.59 g/cm3 at 20 °C expand Show data source
1.59 g/mL at 25 °C(lit.) expand Show data source
1.625 expand Show data source
1.63 g/cm3 at 20 °C expand Show data source
1.63 g/ml expand Show data source
1.635 g/cm3, solid expand Show data source
Vapor Pressure
< .001 hPa at 20 °C expand Show data source
1.7 mmHg ( 165 °C) expand Show data source
30 hPa at 20 °C expand Show data source
pKa
pka1 = 3.03, pka2 = 4.44 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
Storage Warning
Harmful/Irritant expand Show data source
RTECS
LS9625000 expand Show data source
OM9625000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2215 expand Show data source
3077 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
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German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
9 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
22-36/37/38-43 expand Show data source
36 expand Show data source
R:22-36/37/38 expand Show data source
R:36 expand Show data source
R:36-58 expand Show data source
R36 expand Show data source
Safety Statements
24-26-28-37-46 expand Show data source
26 expand Show data source
S:26 expand Show data source
S:26-28-37 expand Show data source
S:26-61 expand Show data source
S2 S26 expand Show data source
EU Classification
C10 expand Show data source
M7 expand Show data source
EU Hazard Identification Number
13 expand Show data source
8B expand Show data source
Emergency Response Guidebook(ERG) Number
156 expand Show data source
171 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
Warning expand Show data source
NFPA704
NFPA 704 diagram
1
2
0
expand Show data source
Explode Limits
40 % expand Show data source
GHS Hazard statements
H302 + H312-H315-H317-H318-H319-H335 expand Show data source
H319 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P305 + P351 + P338 expand Show data source
P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (172.350) expand Show data source
FDA 21 CFR (175.105) expand Show data source
FDA 21 CFR (175.300) expand Show data source
FDA 21 CFR (175.320) expand Show data source
FDA 21 CFR (176.170) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
≥99% expand Show data source
≥99.0% expand Show data source
≥99.0% (HPLC) expand Show data source
≥99.0% (T) expand Show data source
≥99.5% (T) expand Show data source
95+% expand Show data source
99% expand Show data source
99.5-100.5% (w/w) (calc.on dry substance, T) expand Show data source
Grade
FG expand Show data source
Kosher expand Show data source
NI expand Show data source
Ph Eur expand Show data source
puriss. expand Show data source
purum expand Show data source
REAGENT expand Show data source
SAJ special grade expand Show data source
TECHNICAL expand Show data source
TraceCERT® expand Show data source
USP/NF