InChI=1/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,12H,3,7-8H2,1-2,4-5H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	28088
Empirical Formula:	C₁₂H₂₀O₂
Molecular Weight:	196.286
Nominal Mass:	196 Da
Average Mass:	196.286 Da
Monoisotopic Mass:	196.14633 Da

Systematic Name:

(2-isopropenyl-5-methyl-hex-4-enyl) acetate

SMILES:

O=C(OCC(\C(=C)C)C/C=C(/C)C)C

InChI:

InChI=1/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,12H,3,7-8H2,1-2,4-5H3

InChIKey:

HYNGAVZPWWXQIU-UHFFFAOYAB

Original Reference(s)

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Data Source	External ID(s)
ChemDB	6690875
ChemIDplus	020777393, 025905140
DiscoveryGate	30247
EINECS	N/A
LeadScope	LS-75607
NIST	169531149, 730080382
NIST Chemistry WebBook	2940197175
PubChem	30247
PubMed	16314156
R&D Chemicals	5404
Sigma-Aldrich	61736_FLUKA
SureChem (Patents)	- Patents Exist
Thomson Pharma	00390261

Names and Synonyms

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

247-327-7 [EINECS/ELINCS]

25905-14-0 [RN]

2-Isopropenyl-5-methyl-4-hexen-1-yl acetate

2-Isopropenyl-5-methyl-4-hexenyl acetate

3-Acetoxymethyl-2,6-dimethyl-1,5-heptadiene

4-Hexen-1-ol, 2-isopropenyl-5-methyl-, acetate

4-HEXEN-1-OL, 5-METHYL-2-(1-METHYLETHENYL)-, ACETATE

244-026-2 [EINECS/ELINCS]

2-isopropenyl-5-methylhex-4-enyl acetate

5-Methyl-2-(1-methylethenyl)-4-hexen-1-ol acetate

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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

61736_FLUKA

Predicted Properties

LogP:	ACD/LogP: 3.61 XLogP: 2.90	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.61	ACD/LogD (pH 7.4):	3.61
ACD/BCF (pH 5.5):	327.9	ACD/BCF (pH 7.4):	327.9
ACD/KOC (pH 5.5):	2199.75	ACD/KOC (pH 7.4):	2199.75
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.45	Molar Refractivity:	58.84 cm³
Molar Volume:	218.7 cm³	Polarizability:	23.32 10^-24cm³
Surface Tension:	27.3 dyne/cm	Density:	0.897 g/cm³
Flash Point:	70.5 °C	Enthalpy of Vaporization:	46.53 kJ/mol
Boiling Point:	228.7 °C at 760 mmHg	Vapour Pressure:	0.0724 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0733  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.816
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.778E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -1.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8283
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9056  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7935  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5403
   Biowin6 (MITI Non-Linear Model):   0.5567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3552
 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):  9.24 Pa (0.0693 mm Hg)
  Log Koa (Koawin est  ): 5.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-007 
       Octanol/air (Koa) model:  8.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-005 
       Mackay model           :  2.6E-005 
       Octanol/air (Koa) model:  7.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.6721 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  541.7
      Log Koc:  2.734 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.587E-002  L/mol-sec
  Kb Half-Life at pH 8:     121.782  days   
  Kb Half-Life at pH 7:       3.334  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.750 (BCF = 562.3)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.00205 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.83  hours
    Half-Life from Model Lake :      137.4  hours   (5.727 days)

 Removal In Wastewater Treatment:
    Total removal:              69.98  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    47.10  percent
    Total to Air:               22.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0753          0.461        1000       
   Water     15.1            360          1000       
   Soil      79.3            720          1000       
   Sediment  5.54            3.24e+003    0          
     Persistence Time: 424 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 15, 0, 2, 3, 0, 2, 1, 0, 4, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.24
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Serine Proteases	Thrombin	1ba8	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
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00