InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	6138
Empirical Formula:	C₃H₆O
Molecular Weight:	58.0791
Nominal Mass:	58 Da
Average Mass:	58.0791 Da
Monoisotopic Mass:	58.041865 Da

Systematic Name:

2-methyloxirane

SMILES:

O1C(C)C1

InChI:

InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3

InChIKey:

GOOHAUXETOMSMM-UHFFFAOYAI

Original Reference(s)

Data Source	External ID(s)
Alfa Aesar	30765
ChEBI	CHEBI:11158
ChemDB	5039572
ChemExper Chemical Directory	sBQ@@eLUT@@
ChemIDplus	000075569, 068140307, 038355758, 025104272, 025549079, 029694857, 039921034, 035176068, 036484545, 071130728, 067969715, 068511546, 050885988, 063303004, 063641634, 063641770, 067786327, 068411585
DiscoveryGate	6378, 285664
DTP/NCI	142973
EINECS	N/A
EPA DSSTox	1265_CPDBAS_v5b, 96_HPVCSI_v2c, N/A, 67_NTPBSI_v2b
Istituto Superiore di Sanità	63
Journal of Heterocyclic Chemistry	19861027_X9, 19690747_X03
KEGG	C15508
LeadScope	LS-1670
NIOSH	TZ2975000
NIST	2383837269, 3796701828
NIST Chemistry WebBook	1002388613, 2168680905, 880685219, 3796701828, 2383837269
Oxford University Chemical Safety Data	N/A, N/A
PubChem	6378
Ryan Scientific	LTBB001393
Sigma-Aldrich	82320_FLUKA, 56671_FLUKA, 471968_SIAL, 442770_SUPELCO, 240397_ALDRICH, 110205_SIAL
Single Depositions	propylene oxide, methyloxirane
Thomson Pharma	00091812

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Supplemental Information

User Data

experimental physchem properties

Melting Point: -112

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

Melting Point: -112 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: 34-35

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: 34 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: -37(-35F)

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: -37 C (closed cup)

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

Specific Gravity: 0.83

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: 1.3660

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

miscellaneous

Appearance: colourless liquid with an ether-like odour

Visual appearance of the given substance.

Stability: Stable. Incompatible with acids, bases, oxidizing agents, copper, copper alloys, brass, bronze, iron, metal chlorides, peroxides and a wide variety of other materials. Reacts with compounds containing labile hydrogen. Extremely flammable - note low boiling point, low flash point and very wide explosion limits. Moisture sensitive.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 380 mg kg-1 , IPR-RAT LD50 150 mg kg-1 , ORL-GPG LD50 6600 mg kg-1 , IPR-RAT LD50 364 mg kg-1 , SKN-RBT LD50 1500 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.

Safety: DANGER: FLAMMABLE, cancer risk, irritates skin, eyes, lungs

See Chemical Safety

Safety: Safety glasses, gloves, good ventilation. Remove all sources of ignition from the working area. Treat as a carcinogen.

See Chemical Safety

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

No description available

Exposure Routes: inhalation, ingestion, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, respiratory system; skin blisters, burns; [potential occupational carcinogen]

No description available

Target Organs: Eyes, skin, respiratory system Cancer Site [in animals: nasal tumors]

No description available

Incompatibilities and Reactivities: Anhydrous chlorides of iron, tin, and aluminum; peroxides of iron and aluminum; alkali metal hydroxides; iron; strong acids, caustics peroxides [Note: Polymerization may occur due to high temperature s or contamination with alkalis, aqueous acids, amines acidic alcohols.]

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Quick drench

No description available

Names and Synonyms

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

(-)-Methyloxirane

(+)-Methyloxirane

oxirane, 2-methyl-

(+/-)-1,2-Epoxypropane

(+/-)-Methyloxirane

1,2-Epoxypropane

1,2-Propylene Oxide

16033-71-9 [RN]

2,3-epoxypropane

200-879-2 [EINECS/ELINCS]

More...

Database ID(s)

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

UN 1280

110205_SIAL

240397_ALDRICH

442770_SUPELCO

471968_SIAL

56671_FLUKA

82320_FLUKA

AI3-07541

BRN 0079763

C15508

More...

Predicted Properties

LogP:	ACD/LogP: 0.13 XLogP: 0.30 ALOGPS: 0.04	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.13	ACD/LogD (pH 7.4):	0.13
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	27.87	ACD/KOC (pH 7.4):	27.87
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	12.53 Å²
Index of Refraction:	1.398	Molar Refractivity:	15.53 cm³
Molar Volume:	64.2 cm³	Polarizability:	6.15 10^-24cm³
Surface Tension:	25.2 dyne/cm	Density:	0.903 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	27.35 kJ/mol
Boiling Point:	32.9 °C at 760 mmHg	Vapour Pressure:	572 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.37
    Log Kow (Exper. database match) =  0.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  31.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -100.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  532  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -111.9 deg C
    BP  (exp database):  35 deg C
    VP  (exp database):  5.38E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.293e+005
       log Kow used: 0.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.9e+005 mg/L (25 deg C)
        Exper. Ref:  BOGYO,DA ET AL. (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.28e+005 mg/L
    Wat Sol (Exper. database match) =  590000.00
       Exper. Ref:  BOGYO,DA ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-004  atm-m3/mole
   Group Method:   1.23E-004  atm-m3/mole
   Exper Database: 6.96E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.144E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (exp database)
  Log Kaw used:  -2.546  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3725
   Biowin2 (Non-Linear Model)     :   0.2235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5734
   Biowin6 (MITI Non-Linear Model):   0.7044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4187
 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):  7.17E+004 Pa (538 mm Hg)
  Log Koa (Koawin est  ): 2.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E-011 
       Octanol/air (Koa) model:  9.25E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-009 
       Mackay model           :  3.35E-009 
       Octanol/air (Koa) model:  7.4E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5986 E-12 cm3/molecule-sec
      Half-Life =    17.870 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.43E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.324
      Log Koc:  0.366 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.699E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.853  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.03 (expkow database)

 Volatilization from Water:
    Henry LC:  6.96E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      7.189  hours
    Half-Life from Model Lake :      142.3  hours   (5.93 days)

 Removal In Wastewater Treatment:
    Total removal:               5.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                3.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.4            494          1000       
   Water     44              360          1000       
   Soil      40.6            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 292 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 3, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ADA, adenosine deaminase	1stw	0.06
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVPR, HIV protease	1hpx	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Kinases	TK, thymidine kinase	1kim	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	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	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
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00