InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

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Inherent Properties, Identifiers and References

ChemSpider ID:	171
Empirical Formula:	C₂H₄O₂
Molecular Weight:	60.052
Nominal Mass:	60 Da
Average Mass:	60.052 Da
Monoisotopic Mass:	60.021129 Da

Systematic Name:

acetic acid

SMILES:

O=C(O)C

InChI:

InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

InChIKey:

QTBSBXVTEAMEQO-UHFFFAOYAR

Original Reference(s)

Data Source	External ID(s)
AKos	AKI-BBS-00003730
BIND	534
BioCyc	ACET, CPD-901
ChEBI	CHEBI:15366, CHEBI:27684, CHEBI:30089, CHEBI:31767, CHEBI:32029, CHEBI:33894, CHEBI:33863, CHEBI:33269, CHEBI:33211, CHEBI:33210, ...
ChemBank	DivK1c_000286, KBio1_000286, KBio2_001204, KBio2_002303, KBio2_003772, KBio2_004871, KBio2_007439, KBio2_006340, KBio3_001678, KBioGR_000947, ...
ChemBridge	5106247, 5130084, 5212561, 5212562, 5212563, 5212564, 5213765, 5654120, 5799510, 5730798, ...
ChemDB	3965780, 3968110, 3969137, 4124708, 4604020, 4604021, 4905199, 4912968, 4912969, 4919107, ...
ChemExper Chemical Directory	{`iVIh@@DEA`Xb]M`HeJ]InvxCQd`@cSxJmMoqDryrJIQQJIUZYIJYQIKSJIIZYISJIIZYQIKSIJYIJ@jREAbqlNDjR[MnOMSMUMMUMMMMMMMTttttttuSUUMMU@@@, {`iVQXp@DFBPlvPdvZ\TjMCUitQhlQJdry@A@pHCAFQQQJIIZKIKQDYQQJIIZKIKQDYQQJIIZKIKQDYPEQaHL^HfQyBI\iVimNO_hNEjhJ@@HZfj`h@@ajZjB`@BFiiiAA@@@@, HceB@atDIdynF]gHhBhBdtuT@@, HcND`Ma`BldRbbQtkTC@P@@, HgmB@JdDH\|b`JTTRVvuMUU@`d, HiDB`HRn@JReYjif@@, hh{A`DB@`eF\QpiJD`@@@FHaDQFjjj@@, HiDB`HRnCXReYjif@@, HkLF`HSNgPfDjUYfjjYf@@, HiDB`HRnBxReYjif@@, ...
ChemIDplus	000056360, 000056951, 000062384, 000062544, 000064197, 000071487, 000071501, 000108076, 000109626, 000118683, ...
CrystalEye	Link to Record, Link to Record
DiscoveryGate	101797, 102017, 102309, 102744, 102746, 102797, 104152, 105600, 105797, 106237, ...
DrugBank	176
DTP/NCI	102500, 102508, 102516, 102518, 102521, 102799, 109234, 109269, 109270, 103064, ...
Egon Willighagen	Link to Record
EINECS	N/A
Emory University Molecular Libraries Screening Center	EU-0100546, EU-0100601, EU-0100615, EU-0100750, EU-0100777
EPA DSSTox	151_HPVISD_v1b, 35_HPVCSI_v2c, 715_NTPBSI_v2b
FDA	40166
Food and Agriculture Organization of the United Nations	2438, Acetic acid
Human Metabolome Database	HMDB00042
Journal of Heterocyclic Chemistry	19870637_A
KEGG	C00033, C11151, C12554, D00010, D00573, D00605, D00638, D00686, D00931, D00989, ...
LeadScope	LS-1541, LS-173700, LS-2337, LS-2370, LS-2472, LS-2535, LS-87935
LipidMAPS	LMFA01010002
MLSMR	MLS000027250, MLS000028630, MLS000028695, MLS000028717, MLS000042583, MLS000069581, MLS000069675, MLS000080232, MLS000048687, MLS000517260, ...
MMDB	10086.7, 10286.6, 10364.6, 10375.6, 10621.5, 10783.6, 11452.3, 11129.24, 11130.24, 1072.3, ...
MTDP	5106247, 5730798, 5731098, 5734658, 5735370, 5737256, 5740231, 5740712, 5850472, 5915590, ...
Nanogen	ACK (1-001)
NCGC	NCGC00013059, NCGC00013669, NCGC00014712, NCGC00014713, NCGC00014818, NCGC00014871, NCGC00014972, NCGC00091926-01, NCGC00091926-02, NCGC00091946-01, ...
NIAID	004904, 008577, 015857, 017091, 019612, 025318, 029309, 029316, 029514, 019892, ...
NINDS Approved Drug Screening Program	01500322, 01500644, 01502099, 01502177, 01502182, 01502185, 01502186, 01502194
NIOSH	AF1225000
NIST	1006029112, 1176360297, 1623151619, 1627486826, 2140731368, 3784611861, 4113190027, 2597022064, 2535103392, 4144591913, ...
NIST Chemistry WebBook	1176360297, 1249685693, 1358523463, 1458511999, 1594327692, 1823699646, 1630878305, 1660192606, 1982034640, 1627486826, ...
NMRShiftDB	10009160
Oxford University Chemical Safety Data	Link to Record
PDSP, Pharmacology School of Medicine UNC Chapel Hill	nsc311152, nsc311153, nsc359449, nsc373529, nsc54340, nsc5554, nsc661755, Prestwick_957
Prous Science Drugs of the Future	113615, 115073, 115227, 120090, 131415, 133947, 149370, 166737, 185356, 215959, ...
PubChem	176
Ryan Scientific	LT00777451
San Diego Center for Chemical Genomics	BIM-0004824.P001, BIM-0029855.P001, BIM-0037277.P001
Sigma-Aldrich	07692_FLUKA, 13669_FLUKA, 242853_SIAL, 27218_RIEDEL, 27225_RIEDEL, 34254_RIEDEL, 34256_RIEDEL, 34255_RIEDEL, 338826_SIAL, 38050_RIEDEL, ...
Single Depositions	acetic acid, Acetic acid, glacial, CC(=O)O, Essigsaeure, ethanoic acid
Thomson Pharma	00000288, 00001356, 00001388, 00001696, 00001811, 00002242, 00002244, 00003028, 00003872, 00005587, ...
UM-BBD	c0050, c0093
xPharm	8625, 9691
ZINC	ZINC05224164

Disclaimer (Details...)

Supplemental Information

Links & References

E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006

[PubMed: 16562976] [DOI: 10.1021/ci050282s]

User Data

experimental physchem properties

Melting Point: 16.7 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 244F

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 118°

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 118 C

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 103F

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 40 C

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Freezing Point: 62F

No description available

Specific Gravity: 1.05

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.049

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.366-1.377

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

logP: -0.17

No description available

Solubility: Miscible

No description available

Ionization Potential: 10.66 eV

No description available

Vapor Pressure: 11 mmHg

No description available

miscellaneous

Appearance: Colorless liquid or crystals with a sour, vinegar-like odor. [Note: Pure compound is a solid below 62F. Often used in an aqueous solution.]

Visual appearance of the given substance.

Appearance: clear, colourless liquid/pungent odour

Visual appearance of the given substance.

Toxicity: ORL-RAT LD50 3310 mg kg-1 , IVN-MUS LD50 525 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

First Aid: Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, nose, throat; eye, skin burns; skin sensitization; dental erosion; black skin, hyperkeratosis; conjunctivitis, lacrimation (discharge of tears); pharyngeal edema, chronic bronch itis

No description available

Target Organs: Eyes, skin, respiratory system, teeth

No description available

Incompatibilities and Reactivities: Strong oxidizers (especially chromic acid, sodium peroxide & nitric acid), strong caustics [Note: Corrosive to metals.]

No description available

Personal protection and Sanitation: Skin: Prevent skin contact (>10%) Eyes: Prevent eye contact Wash skin: When contaminated (>10%) Remove: When wet or contaminated (>10%) Change: No r ecommendation Provide: Eyewash (>5%), Quick drench (>50%)

No description available

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1186-52-3 [RN]

200-580-7 [EINECS/ELINCS]

212-059-1 [EINECS/ELINCS]

214-693-4 [EINECS/ELINCS]

219-913-2 [EINECS/ELINCS]

2570-63-0 [RN]

4-02-00-00094

758-12-3 [RN]

Acetic acid [JAN]

Acetic acid glacial

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

07692_FLUKA

13669_FLUKA

242853_SIAL

27218_RIEDEL

27225_RIEDEL

318590_ALDRICH

320099_SIAL

33206_RIEDEL

33209_RIEDEL

338826_SIAL

More...

Predicted Properties

LogP:	ACD/LogP: -0.29 XLogP: -0.10 ALOGPS: -0.12	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.07	ACD/LogD (pH 7.4):	-2.86
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	2.73	ACD/KOC (pH 7.4):	1
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	0	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.375	Molar Refractivity:	12.87 cm³
Molar Volume:	56.1 cm³	Polarizability:	5.1 10^-24cm³
Surface Tension:	31.9 dyne/cm	Density:	1.068 g/cm³
Flash Point:	40 °C	Enthalpy of Vaporization:	23.7 kJ/mol
Boiling Point:	117.1 °C at 760 mmHg	Vapour Pressure:	13.9 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.09
    Log Kow (Exper. database match) =  -0.17
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  16.6 deg C
    BP  (exp database):  117.9 deg C
    VP  (exp database