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sec-Butyl Acetate

ChemSpider ID: 7472
Molecular Formula: C₆H₁₂O₂
Average mass: 116.158302 Da
Monoisotopic mass: 116.083733 Da
Systematic name

sec-Butyl acetate
SMILES and InChIs

SMILES:

O=C(OC(C)CC)C Copied

Std. InChI:

InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3 Copied

Std. InChIKey:

DCKVNWZUADLDEH-UHFFFAOYSA-N Copied
Cite this record
CSID:7472, http://www.chemspider.com/Chemical-Structure.7472.html (accessed 14:52, May 24, 2013) Copied

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

acetic acid, 1-methylpropyl ester

butan-2-yl acetate

sec-Butyl Acetate [Wiki] [ACD/IUPAC Name]

105-46-4 [RN]

110-19-0 [RN]

116698-48-7 [RN]

1-Methylpropyl acetate

1-Methylpropyl acetate; 1-Methylpropyl ethanoate; 2-Butyl acetate; Acetic acid 2-butyl ester; sec.-Butyl acetate

1-Methylpropyl ethanoate

203-300-1 [EINECS]

More...

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

242594_ALDRICH [DBID]

BRN 1720689 [DBID]

HSDB 673 [DBID]

LS-2470 [DBID]

MFCD00009328 [DBID]

NSC 8034 [DBID]

NSC8034 [DBID]

UN1123 [DBID]

ChemSpider Searches

Properties

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

Data supplied by datasources and users.

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  234 F (112.2222 °C) NIOSH
- Experimental Ionization Potent:
  
  9.91 Ev NIOSH
- Experimental Vapor Pressure:
  
  10 mmHg NIOSH
- Experimental Flash Point:
  
  62 F (16.6667 °C) NIOSH
- Experimental Freezing Point:
  
  -100 F (-73.3333 °C) NIOSH
- Experimental Refraction Index:
  
  1.389 Alfa Aesar
- Experimental Solubility:
  
  0.8% NIOSH

Miscellaneous

Appearance:

Colorless liquid with a pleasant, fruity odor. NIOSH
Safety:

FLAMMABLE Alfa Aesar

First-Aid:

Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH

Exposure Routes:

inhalation, ingestion, skin and/or eye contact NIOSH
Symptoms:

Irritation eyes; headache; drowsiness; dryness upper respiratory system, skin; narcosis NIOSH
Target Organs:

Eyes, skin, respiratory system, central nervous system NIOSH
Incompatibility:

Nitrates; strong oxidizers, alkalis & acids NIOSH

Personal Protection:

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

Exposure Limits:

NIOSH REL : TWA 200 ppm (950 mg/m 3 ) OSHA PEL : TWA 200 ppm (950 mg/m 3 ) NIOSH

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

ACD/LogP:	1.648	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.65	ACD/LogD (pH 7.4):	1.65
ACD/BCF (pH 5.5):	10.54	ACD/BCF (pH 7.4):	10.54
ACD/KOC (pH 5.5):	187.79	ACD/KOC (pH 7.4):	187.79
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.396	Molar Refractivity:	31.58 cm³
Molar Volume:	131.435 cm³	Polarizability:	12.519 10^-24cm³
Surface Tension:	24.6889991760254 dyne/cm	Density:	0.884 g/cm³
Flash Point:	16.111 °C	Enthalpy of Vaporization:	35.114 kJ/mol
Boiling Point:	112.597 °C at 760 mmHg	Vapour Pressure:	21.5909996032715 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) =  1.77
    Log Kow (Exper. database match) =  1.72
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -98.9 deg C
    BP  (exp database):  112 deg C
    VP  (exp database):  1.70E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3520
       log Kow used: 1.72 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6200 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7255.6 mg/L
    Wat Sol (Exper. database match) =  6200.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-004  atm-m3/mole
   Group Method:   5.23E-004  atm-m3/mole
   Exper Database: 4.19E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.683E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (exp database)
  Log Kaw used:  -1.766  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8664
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0827  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7103
   Biowin6 (MITI Non-Linear Model):   0.8815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6294
 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):  2.27E+003 Pa (17 mm Hg)
  Log Koa (Koawin est  ): 3.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-009 
       Octanol/air (Koa) model:  7.52E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-008 
       Mackay model           :  1.06E-007 
       Octanol/air (Koa) model:  6.01E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3435 E-12 cm3/molecule-sec
      Half-Life =     2.002 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.31
      Log Koc:  1.263 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.624 (BCF = 4.211)
       log Kow used: 1.72 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000419 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.606  hours
    Half-Life from Model Lake :      118.8  hours   (4.95 days)

 Removal In Wastewater Treatment:
    Total removal:              17.58  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:               15.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13              46.7         1000       
   Water     39.5            360          1000       
   Soil      47.4            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 207 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	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	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
Serine Proteases	Thrombin	1ba8	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	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
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00

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sec-Butyl Acetate

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sec-Butyl Acetate

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