Search term: InChI=1/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3 (Found by conversion of search term to chemical structure (full match))

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2-Isopropoxyethanol

ChemSpider ID: 7705
Molecular Formula: C₅H₁₂O₂
Average mass: 104.147598 Da
Monoisotopic mass: 104.083733 Da
Systematic name

2-Isopropoxyethanol
SMILES and InChIs

SMILES:

OCCOC(C)C Copied

Std. InChI:

InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3 Copied

Std. InChIKey:

HCGFUIQPSOCUHI-UHFFFAOYSA-N Copied
Cite this record
CSID:7705, http://www.chemspider.com/Chemical-Structure.7705.html (accessed 14:42, Jun 19, 2013) Copied

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

2-(propan-2-yloxy)ethanol

2-Isopropoxyethanol [ACD/IUPAC Name]

Ethanol, 2- (1-methylethoxy)-

ethanol, 2-(1-methylethoxy)-

β-Hydroxyethyl isopropyl ether

1,2-Ethanediol 1-methylethyl ether; 1,2-Ethanediol isopropyl ether; 2-Isopropoxyethanol; 4-Methyl-3-oxa-1-pentanol; Ethylene glycol 1-methylethyl ether; Ethylene glycol isopropyl ether; Glycol 1-methylethyl ether; Glycol isopropyl ether; Isopropyl cellosolve; Ethylene glycol monoisopropyl ether

109-59-1 [RN]

2-(1-Methylethoxy)ethanol

2-(Propan-2-Yl-Oxy)Ethan-1-Ol

203-685-6 [EINECS]

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

107891_ALDRICH [DBID]

59670_FLUKA [DBID]

AI3-03871 [DBID]

BRN 1732184 [DBID]

HSDB 2831 [DBID]

MFCD00002866 [DBID]

NSC 1259 [DBID]

NSC1259 [DBID]

ZINC01591818 [DBID]

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Properties

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Boiling Point:

283 F (139.4444 °C) NIOSH KL5075000

142-144 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/IS/2-isopropoxyethanol.html

Experimental Vapor Pressure:

3 mmHg NIOSH KL5075000

Experimental Flash Point:

43 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/IS/2-isopropoxyethanol.html

Experimental Gravity:

20 g/mL Merck Millipore 807480
Experimental Refraction Index:

1.41 Alfa Aesar L13241
Experimental Solubility:

Miscible NIOSH KL5075000

Miscellaneous

Appearance:

Colorless liquid with a mild, ethereal odor. NIOSH KL5075000

colourless liquid Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/IS/2-isopropoxyethanol.html

Stability:

Stable. Incompatible with strong oxidizing agents. Combustible. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/IS/2-isopropoxyethanol.html

Toxicity:

ORL-MUS LD50 4900 mg kg-1, IPN-RAT LD50 800 mg kg-1 Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/IS/2-isopropoxyethanol.html

Safety:

DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L13241

Safety glasses, adequate ventilation. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/IS/2-isopropoxyethanol.html

First-Aid:

Eye: Irrigate immediately Skin: Water wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KL5075000

Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH KL5075000

Symptoms:

In animals: irritation eyes, skin; hematuria (blood in the urine), anemia, pulmonary edema NIOSH KL5075000

Target Organs:

Eyes, skin, respiratory system, blood NIOSH KL5075000
Incompatibility:

Oxidizers NIOSH KL5075000

Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH KL5075000

Exposure Limits:

NIOSH REL : See Appendix D See ICSC CARD: 1491 OSHA PEL ?: none NIOSH KL5075000

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	0.168	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.17	ACD/LogD (pH 7.4):	0.17
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	29.40	ACD/KOC (pH 7.4):	29.40
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	29.46 Å²
Index of Refraction:	1.408	Molar Refractivity:	28.452 cm³
Molar Volume:	115.314 cm³	Polarizability:	11.279 10^-24cm³
Surface Tension:	27.8309993743896 dyne/cm	Density:	0.903 g/cm³
Flash Point:	45.556 °C	Enthalpy of Vaporization:	43.04 kJ/mol
Boiling Point:	131.79 °C at 760 mmHg	Vapour Pressure:	4.03399991989136 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.00
    Log Kow (Exper. database match) =  0.05
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  145 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.332e+005
       log Kow used: 0.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  HAWLEY (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8997e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  HAWLEY (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-008  atm-m3/mole
   Group Method:   2.45E-008  atm-m3/mole
   Exper Database: 9.20E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.362E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (exp database)
  Log Kaw used:  -4.425  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5093
   Biowin2 (Non-Linear Model)     :   0.3139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8172  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6139
   Biowin6 (MITI Non-Linear Model):   0.7710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4386
 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):  215 Pa (1.61 mm Hg)
  Log Koa (Koawin est  ): 4.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-008 
       Octanol/air (Koa) model:  7.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-007 
       Mackay model           :  1.12E-006 
       Octanol/air (Koa) model:  5.86E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3372 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.11E-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: 0.05 (expkow database)

 Volatilization from Water:
    Henry LC:  9.2E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      650.5  hours   (27.1 days)
    Half-Life from Model Lake :       7182  hours   (299.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.51            12.5         1000       
   Water     47              360          1000       
   Soil      51.4            720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 350 hr

Click to predict properties on the Chemicalize site

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Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ADA, adenosine deaminase	1stw	0.04
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Thrombin	1ba8	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

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2-Isopropoxyethanol

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2-Isopropoxyethanol

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