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Inherent Properties, Identifiers and References
ChemSpider ID: 736
Empirical Formula: C2H4O2
Molecular Weight: 60.052
Nominal Mass: 60 Da
Average Mass: 60.052 Da
Monoisotopic Mass: 60.021129 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 2-hydroxyacetaldehyde
SMILES: O=CCO
InChI: InChI=1/C2H4O2/c3-1-2-4/h1,4H,2H2
InChIKey: WGCNASOHLSPBMP-UHFFFAOYAH
(Details...) Wikipedia Article(s)
Glycolaldehyde (HOCH2-CH=O) is the smallest possible molecule that contains both an aldehyde group and a hydroxyl group. It is the only possible diose, a 2-carbon monosaccharide, although a diose is not strictly a saccharide. Read more... or Edit at Wikipedia...
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Names and Synonyms

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

205-484-9 [EINECS/ELINCS]

2-Hydroxy​acetaldeh​yde

2-hydroxy​ethanal

2-OH-acet​aldehyde

2-Oxoetha​nol

Hydroxyet​hanal

Methylolf​ormaldehy​de

141-46-8 [RN]

4-01-00-0​3955 (Bei​lstein Ha​ndbook Re​ference) [Beilstein]

Acetaldeh​yde, hydr​oxy-

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Database ID(s)

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(Details...) Predicted Properties
LogP: ACD/LogP: -0.95
XLogP: -0.70
ALOGPS: -0.99 		# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.95 ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 7.23 ACD/KOC (pH 7.4): 7.23
#H bond acceptors: 2 #H bond donors: 1
#Freely Rotating Bonds: 2 Polar Surface Area: 26.3 Å2
Index of Refraction: 1.379 Molar Refractivity: 13.03 cm3
Molar Volume: 56.3 cm3 Polarizability: 5.16 10-24cm3
Surface Tension: 35.2 dyne/cm Density: 1.065 g/cm3
Flash Point: 42 °C Enthalpy of Vaporization: 42.98 kJ/mol
Boiling Point: 131.3 °C at 760 mmHg Vapour Pressure: 4.15 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.909  (Modified Grain method)
    MP  (exp database):  97 deg C
    Subcooled liquid VP: 4.54 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-005  atm-m3/mole
   Group Method:   1.28E-008  atm-m3/mole
   Exper Database: 2.42E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.182E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.63  (KowWin est)
  Log Kaw used:  -6.005  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1623
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2488  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0872  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1554
   Biowin6 (MITI Non-Linear Model):   0.9931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1174
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  605 Pa (4.54 mm Hg)
  Log Koa (Koawin est  ): 4.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E-009 
       Octanol/air (Koa) model:  5.82E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-007 
       Mackay model           :  3.96E-007 
       Octanol/air (Koa) model:  4.66E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3517 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.88E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.875E+004  hours   (781.2 days)
    Half-Life from Model Lake : 2.046E+005  hours   (8525 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.478           25.9         1000       
   Water     40.5            360          1000       
   Soil      59              720          1000       
   Sediment  0.074           3.24e+003    0          
     Persistence Time: 519 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 1, 2, 0, 0, 2, 1, 0, 0, 1, 1, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Other EnzymesGPB, glycogen phosphorylase1a8i0.39
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.21
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.04
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
MetalloenzymesADA, adenosine deaminase1stw0.02
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.02
KinasesHSP90, human heat shock protein 901uy60.02
Other EnzymesHIVPR, HIV protease1hpx0.02
KinasesSRC, tyrosine kinase SRC2src0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.00
KinasesTK, thymidine kinase1kim0.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
Other EnzymesNA, neuraminidase1a4g0.00
Other EnzymesInhA, enoyl ACP reductase1p440.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
KinasesEGFr, epidermal growth factor receptor1m170.00
Serine ProteasesFXa, factor Xa1f0r0.00
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
Other EnzymesAChE, acetylcholinesterase1eve0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Serine ProteasesThrombin1ba80.00