Results for:
PubChem ID: 1110

Butanedioic Acid

Mass-Spectra

Compound Details

Synonymous names
succinic acid
butanedioic acid
110-15-6
Amber acid
Asuccin
Wormwood acid
Dihydrofumaric acid
Katasuccin
Bernsteinsaure
1,2-Ethanedicarboxylic acid
ethylenesuccinic acid
1,4-Butanedioic acid
Wormwood
Succinicum acidum
Butandisaeure
Acidum succinicum
Butanedionic acid
Kyselina jantarova
Butane diacid
Ethylene dicarboxylic acid
acide succinique
Bernsteinsaure [German]
Bernsteinsaeure
Kyselina jantarova [Czech]
HSDB 791
acide butanedioique
NSC 106449
UNII-AB6MNQ6J6L
AB6MNQ6J6L
AI3-06297
EINECS 203-740-4
MFCD00002789
succ
NSC-106449
BRN 1754069
DTXSID6023602
E363
FEMA NO. 4719
CHEBI:15741
Butanedioic acid-13C4
HOOC-CH2-CH2-COOH
DTXCID303602
EC 203-740-4
4-02-00-01908 (Beilstein Handbook Reference)
NSC25949
1,2 Ethanedicarboxylic Acid
NCGC00159372-02
NCGC00159372-04
Succinellite
Sal succini
WLN: QV2VQ
SUCCINIC ACID (II)
SUCCINIC ACID [II]
SIN
SUCCINIC ACID (MART.)
SUCCINIC ACID [MART.]
Succinic Acid; Butanedioic acid
Ethylene succinic acid
Ethanedicarboxylic acid
butandisaure
succinic-acid
sodium succinate (anhydrous)
SUCCINIC ACID (USP IMPURITY)
SUCCINIC ACID [USP IMPURITY]
succinate, 9
CAS-110-15-6
ADIPIC ACID IMPURITY B (EP IMPURITY)
ADIPIC ACID IMPURITY B [EP IMPURITY]
Succinic acid [NF]
Succinic acid (8CI)
1,4 Butanedioic Acid
Butanedioic acid (9CI)
Dihydrofumarate
Succinicate
Butanedioic acid diammonium salt
1cze
1,4-Butanedioate
Succinic acid, 6
Succinic acid, FCC
Succinic Acide,(S)
SuccinicAcid(IndustrialGrade&FoodGrade)
1,4-Butandioic Acid
Succinic acid, 99%
Succinic acid, natural
4lh2
1,2-Ethanedicarboxylate
suc
Succinic acid, ACS grade
bmse000183
bmse000968
CHEMBL576
SUCCINIC ACID [MI]
SUCCINIC ACID [FCC]
A 12084
SUCCINIC ACID [HSDB]
SUCCINIC ACID [INCI]
SUCCINIC ACID [VANDF]
GTPL3637
SUCCINIC ACID [USP-RS]
SUCCINIC ACID [WHO-DD]
SUCCINICUM ACIDUM [HPUS]
BDBM26121
Succinic acid (Butanedioic acid)
HMS3885O04
HY-N0420
STR02803
Tox21_111612
Tox21_201918
Tox21_303247
BBL002473
LMFA01170043
NSC-25949
NSC106449
s3791
STK387105
Succinic acid, >=99%, FCC, FG
Succinic acid, BioXtra, >=99.0%
AKOS000118899
Tox21_111612_1
CCG-266069
DB00139
MCULE-5889111640
NCGC00159372-03
NCGC00159372-05
NCGC00159372-06
NCGC00257092-01
NCGC00259467-01
Succinic acid, ACS reagent, >=99.0%
BP-21128
Succinic acid, ReagentPlus(R), >=99.0%
CS-0008946
NS00002272
S0100
Succinic acid, p.a., ACS reagent, 99.0%
Succinic acid, SAJ first grade, >=99.0%
EN300-17990
Succinic acid, purum p.a., >=99.0% (T)
Succinic acid, SAJ special grade, >=99.5%
1,4-BUTANEDIOIC ACID (SUCCINIC ACID)
C00042
D85169
Succinic acid, Vetec(TM) reagent grade, 98%
AB01332192-02
Q213050
SR-01000944556
J-002386
SR-01000944556-2
Z57127453
F2191-0239
37E8FFFB-70DA-4399-B724-476BD8715EF0
Succinic acid, certified reference material, TraceCERT(R)
Succinic acid, puriss. p.a., ACS reagent, >=99.5% (T)
matrix substance for MALDI-MS, inverted exclamation markY99.5%(T)
Succinic acid, United States Pharmacopeia (USP) Reference Standard
InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8
Succinic acid, matrix substance for MALDI-MS, >=99.5% (T), Ultra pure
Succinic acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.0%
Succinic acid, BioReagent, suitable for cell culture, suitable for insect cell culture
Succinic Acid, Pharmaceutical Secondary Standard; Certified Reference Material
26776-24-9
Microorganism:

Yes

IUPAC namebutanedioic acid
SMILESC(CC(=O)O)C(=O)O
InchiInChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
FormulaC4H6O4
PubChem ID1110
Molweight118.09
LogP-0.6
Atoms8
Bonds3
H-bond Acceptor4
H-bond Donor2
Chemical Classificationacids organic acids carboxylic acids
CHEBI-ID15741
Supernatural-IDSN0183015

mVOC Specific Details

Boiling Point
DegreeReference
235 °C peer reviewed
Volatilization
The Henry's Law constant for succinic acid is estimated as 3.6X10-13 atm-cu m/mole(SRC) derived from its vapor pressure, 1.91X10-7 mm Hg(1), and water solubility, 8.32X10+4 mg/L(2). This Henry's Law constant indicates that succinic acid is expected to be essentially nonvolatile from water surfaces(3). The anion form, which is the dominant form in the environment (pKa 4.16 and 5.6(4)), will also not volatilize(SRC). Succinic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Vol 1: C1 to C4 Cmpds. Houston, TX: Gulf Pub Co (1994) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 97 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Dean JA; Handbook of Organic Chemistry. NY, NY: McGraw-Hill, Inc. (1987)
Soil Adsorption
The Koc of succinic acid is estimated as 11(SRC), using a log Kow of -0.59(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that succinic acid is expected to have very high mobility in soil. One of the pKa values of succinic acid is 4.21(4), indicating that this compound will exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(5).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 9 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Dean JA; Handbook of Organic Chemistry. NY, NY: McGraw-Hill, Inc. (1987) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.91X10-7 mm Hg @ 25 deg C /extrapolated/Yaws CL; Handbook of Vapor Pressure. Volume 1 - C1 to C4 Compounds. Gulf Publishing Co: Houston, TX (1994)
MS-Links
MS-MS Spectrum 181042
MS-MS Spectrum 3772 - EI-B (Unknown) Positive
MS-MS Spectrum 3778 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 178724
MS-MS Spectrum 201332
MS-MS Spectrum 440 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3779 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 3781 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 3780 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 181041
MS-MS Spectrum 181043
MS-MS Spectrum 3785 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 439 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3777 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 201330
MS-MS Spectrum 3776 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Negative
MS-MS Spectrum 201331
MS-MS Spectrum 3775 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Negative
MS-MS Spectrum 441 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3774 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Negative
MS-MS Spectrum 178722
MS-MS Spectrum 178723
MS-MS Spectrum 3786 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 3773 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Negative
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003893
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP011660
Massbank Spectrum MSBNK-GL_Sciences_Inc-GLS00166
Massbank Spectrum MSBNK-Kazusa-KZ000074
Massbank Spectrum MSBNK-Keio_Univ-KO001784
Massbank Spectrum MSBNK-Keio_Univ-KO001785
Massbank Spectrum MSBNK-Keio_Univ-KO001786
Massbank Spectrum MSBNK-Keio_Univ-KO001787
Massbank Spectrum MSBNK-Keio_Univ-KO001788
Massbank Spectrum MSBNK-MSSJ-MSJ00690
Massbank Spectrum MSBNK-MSSJ-MSJ00709
Massbank Spectrum MSBNK-MSSJ-MSJ00728
Massbank Spectrum MSBNK-MSSJ-MSJ00761
Massbank Spectrum MSBNK-NAIST-KNA00523
Massbank Spectrum MSBNK-NAIST-KNA00524
Massbank Spectrum MSBNK-NAIST-KNA00525
Massbank Spectrum MSBNK-NAIST-KNA00526
Massbank Spectrum MSBNK-Osaka_Univ-OUF00465
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS034407
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT203440
Massbank Spectrum MSBNK-RIKEN-PR010238
Massbank Spectrum MSBNK-RIKEN-PR100606
Massbank Spectrum MSBNK-RIKEN-PR101002
Massbank Spectrum MSBNK-RIKEN-PR309122

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno