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Home> Hot Product Listed B   > butanedioic acid
99300-78-4 structure

butanedioic acid

Iupac Name:1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;hydrochloride
CAS No.:99300-78-4
Molecular Weight:313.866
Molecular Formula:C7H4CLF3 (isomer)
Names and Identifiers
Synonyms

1,2-Ethanedicarboxylate 1,2-Ethanedicarboxylic acid 1,4-Butanedioate 1,4-Butanedioic acid 1,4-BUTANEDIOIC ACID (SUCCINIC ACID) 14078_FLUKA 14079_FLUKA 14079_SIAL 1cze 37E8FFFB-70DA-4399-B724-476BD8715EF0 398055_SIAL 4-02-00-01908 (Beilstein Handbook Reference) 98-EP2269610A2 98-EP2269983A1 98-EP2269984A1 98-EP2269986A1 98-EP2269988A2 98-EP2269989A1 98-EP2269990A1 98-EP2270002A1 98-EP2270003A1 98-EP2270006A1 98-EP2270008A1 98-EP2270011A1 98-EP2270505A1 98-EP2272516A2 98-EP2272537A2 98-EP2272827A1 98-EP2275401A1 98-EP2275411A2 98-EP2275412A1 98-EP2275413A1 98-EP2275414A1 98-EP2277507A1 98-EP2277848A1 98-EP2277858A1 98-EP2277866A1 98-EP2277867A2 98-EP2280003A2 98-EP2280006A1 98-EP2280010A2 98-EP2281559A1 98-EP2281563A1 98-EP2281819A1 98-EP2284146A2 98-EP2284147A2 98-EP2284149A1 98-EP2284160A1 98-EP2284165A1 98-EP2284169A1 98-EP2284178A2 98-EP2284179A2 98-EP2286795A1 98-EP2287153A1 98-EP2287155A1 98-EP2287156A1 98-EP2287160A1 98-EP2287161A1 98-EP2287162A1 98-EP2289510A1 98-EP2289518A1 98-EP2289876A1 98-EP2289879A1 98-EP2289883A1 98-EP2289890A1 98-EP2292227A2 98-EP2292231A1 98-EP2292234A1 98-EP2292592A1 98-EP2292611A1 98-EP2292617A1 98-EP2292619A1 98-EP2295401A2 98-EP2295402A2 98-EP2295406A1 98-EP2295416A2 98-EP2295424A1 98-EP2295426A1 98-EP2295427A1 98-EP2295433A2 98-EP2295437A1 98-EP2298731A1 98-EP2298734A2 98-EP2298735A1 98-EP2298742A1 98-EP2298746A1 98-EP2298747A1 98-EP2298748A2 98-EP2298757A2 98-EP2298758A1 98-EP2298759A1 98-EP2298768A1 98-EP2298772A1 98-EP2298775A1 98-EP2301544A1 98-EP2301922A1 98-EP2301924A1 98-EP2301931A1 98-EP2301937A1 98-EP2301940A1 98-EP2305219A1 98-EP2305248A1 98-EP2305257A1 98-EP2305633A1 98-EP2305636A1 98-EP2305641A1 98-EP2305646A1 98-EP2305651A1 98-EP2305653A1 98-EP2305655A2 98-EP2305657A2 98-EP2305659A1 98-EP2305663A1 98-EP2305664A1 98-EP2305673A1 98-EP2305675A1 98-EP2305676A1 98-EP2305679A1 98-EP2308839A1 98-EP2308849A1 98-EP2308850A1 98-EP2308851A1 98-EP2308854A1 98-EP2308857A1 98-EP2308861A1 98-EP2308869A1 98-EP2308872A1 98-EP2308873A1 98-EP2308875A1 98-EP2311807A1 98-EP2311808A1 98-EP2311809A1 98-EP2311810A1 98-EP2311811A1 98-EP2311814A1 A 12084 AC1L1AQW AC1Q757B Acid of amber acide butanedioique acide succinique Acidum succinicum AG-D-27403 AI3-06297 AKOS000118899 Amber acid Amber acid, Butanedioic acid, Ethylenesuccinic acid Asuccin BBL002473 Bernsteinsaeure Bernsteinsaure Bernsteinsaure [German] bmse000183 BRN 1754069 Butandisaeure Butanedioic acid (9CI) Butanedioic acid diammonium salt Butanedionic acid C00042 C4H6O4 CHEBI:15741 CHEMBL576 CID1110 DAP000545 DB00139 Dihydrofumarate Dihydrofumaric acid EINECS 203-740-4 Ethanedicarboxylic acid Ethylene dicarboxylic acid Ethylene succinic acid ethylenedicarboxylic acid ethylenesuccinic acid HMDB00254 HOOC-CH2-CH2-COOH HSDB 791 I04-1083 InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8 Katasuccin Kyselina jantarova Kyselina jantarova [Czech] LMFA01170043 LS-147378 MolPort-000-871-623 NCGC00159372-02 NCGC00159372-03 NCGC00159372-04 NCGC00159372-05 nchembio.186-comp50 nchembio.198-comp17 nchembio.2007.47-comp2 nchembio.266-comp26 nchembio856-comp9 NSC 106449 NSC106449 NSC-106449 NSC25949 NSC-25949 Potassium Succinate S0100 S3674_SIAL S7501_SIAL S9512_SIGMA Sal succini SBB040562 SIN Spirit of amber STK387105 succ succinate succinate, 9 Succinellite succinic acid Succinic acid (8CI) SUCCINIC ACID, ACS Succinicum acidum Succinicun acidum UNII-AB6MNQ6J6L W502707_ALDRICH W502715_ALDRICH WLN: QV2VQ Wormwood Wormwood acid

Inchi
InChI=1S/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H
InChkey
QYRYFNHXARDNFZ-UHFFFAOYSA-N
Canonical Smiles
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O.Cl
Properties
Density
2.19
Melting Point
207-209 °C
Boiling Point
14.9°Cat760mmHg
Flash Point
139.5°C
Solubility
Soluble in ethanol, ethyl ether, acetone, methanol; slightly soluble in deuterated dimethyl formamide; insoluble in toluene, benzene.
1 g sol in: 13 ml cold water; 1 ml boiling water; 18.5 ml alcohol; 6.3 ml methanol; 36 ml acetone; 20 ml glycerol; 113 ml ether
Practically insol in carbon disulfide, carbon tetrachloride, petroleum ether
IN 100 ML SOLVENT @ 25 DEG C: 9.0 G IN ETHANOL, 0.66 G IN ETHER, 0.02 G IN CHLOROFORM
In water, 8.32X10+4 mg/L @ 25 deg C
Color/Form
WHITE MINUTE MONOCLINIC PRISMS
Triclinic or monoclinic prisms
Spectral properties
MAX ABSORPTION (WATER): 208 NM (LOG E= 2.0); SADTLER REFERENCE NUMBER: 11335 (IR, PRISM)
IR: 910 (Coblentz Society Spectral Collection)
UV: 5-20 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
NMR: 4531 (Sadtler Research Laboratories Spectral Collection)
MASS: 20451 (NIST/EPA/MSDC Mass Spectral Database, 1990 version)
Index of refraction = 1.450
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-37/39
Skin, Eye, and Respiratory Irritations
Primary irritant effects are present with a number of ... /aliphatic dicarboxylic/ acids, particularly in concentrated solution or as dusts- sensitization is rare. /Aliphatic dicarboxylic acids/
Fire Potential
As with most organic solids, fire is possible at elevated temperatures or by contact with an ignition source.
Formulations/Preparations
Grades: Technical, CP, FCC
Exposure Standards and Regulations
Substance added directly to human food affirmed as generally recognized as safe (GRAS).
Succinic acid used as a general purpose food additive in animal drugs, feeds, and related products is generally recognized as safe when used in accordance with good manufacturing or feeding practice.
Succinic acid is a food additive permitted for direct addition to food for human consumption, as long as 1) the quantity of the substance added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) any substance intended for use in or on food is of appropriate food grade and is prepared and handled as a food ingredient.
Other Preventative Measures
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
Protective Equipment and Clothing
Primary irritant effects are present with a number of ... /aliphatic dicarboxylic/ acids, particularly in concentrated solution or as dusts- sensitization is rare. /Aliphatic dicarboxylic acids/
Octanol/Water Partition Coefficient
log Kow = -0.59
Disposal Methods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Incineration: Succinic acid should be combined with paper or other flammable material. An alternate procedure is to dissolve it in a flammable solvent and spray the solutions into the fire chamber.
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 99300-78-4 EC: butanedioic acid ·ECHA C&L Inventory for CAS: CAS: 99300-78-4 EC: butanedioic acid
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:313.866g/mol
  • Molecular Formula:C7H4CLF3
  • Compound Is Canonicalized:True
  • Exact Mass:313.181
  • Monoisotopic Mass:313.181
  • Complexity:279
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:32.7A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgAACAAADUTBmAYyBoMABgCA AiBCAAACCAAgIAAIiAAOCIgMJiKEsRuEcCAmwBEIqAeQwPAOoAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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