Oxetane
Athanor · official
C3H6O · 58.08 g/mol
Also called 1,3-epoxypropane, trimethylene oxide
DangerHighly Flammable liquid and vapor · Harmful if swallowed · Harmful in contact with skin · Harmful if inhaledNames and identifiers
- IUPAC name
- oxetane
- Synonyms
- 1,3-epoxypropane, trimethylene oxide, Trimethylene oxide
+ 37 more
1,3-Propylene oxide, Oxacyclobutane, 1,3-EPOXYPROPANE, Cyclooxabutane, Trimethylenoxid, Oxetan, 1,3-Trimethylene oxide, Propane, 1,3-epoxy-, alpha,gamma-Propane oxide, DTXSID8025969, I279Q16FU6, NSC-30086, DTXCID705969, CHEBI:30965, RefChem:168900, 207-964-3, Trimethylenoxid [German], NSC 30086, CCRIS 4707, HSDB 5492, EINECS 207-964-3, UNII-I279Q16FU6, AI3-52868, MFCD00005167, .alpha.,.gamma.-Propane oxide, Trimethyleneoxide, Trimethylene oxide, 97%, WLN: T4OTJ, Trimethylene oxide (8CI), SCHEMBL23964, SCHEMBL27771, SCHEMBL37672, SCHEMBL57118, SCHEMBL449059, SCHEMBL517175, SCHEMBL5084533, SCHEMBL6364151
- Molecular formula
- C3H6O
- Empirical formula
- C3H6O
- Molecular weight
- 58.08 g/mol
- Exact mass
- 58.04186
- CAS number
- 503-30-0
- PubChem CID
- 10423
- Canonical SMILES
- C1COC1
- Isomeric SMILES
- C1COC1
- InChI
- InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2
- InChIKey
- AHHWIHXENZJRFG-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
- Appearance
- 1,3-propylene oxide is a clear, colorless liquid with an agreeable aromatic odor. (NTP, 1992)[1]
- Boiling point
- 50 °C (122 °F) at 760 mmHg (NTP, 1992)[1]
- Density
- 0.893 at 25 °C (77 °F) (NTP, 1992) - Less dense than water[1]
- Solubility in water
- In water, miscible.[2]
2 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – 10 to 50 mg/mL at 68 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. –shown In water, miscible. [2] Hazardous Substances Data Bank (HSDB)cites Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. Ver 5. Tucson, AZ: Univ AZ, College of Pharmacy (1992) - log P
- log Kow= -0.14[2]
- Vapor pressure
- 324 mmHg @ 25 °C[2]
- Flash point
- -28 °C (-19 °F, NTP 1992)[1]
Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.
Calculated
- Heavy atoms
- 4
- Rings
- 1
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 1
- H-bond donors
- 0
- H-bond acceptors
- 1
- Rotatable bonds
- 0
- TPSA (Ų)
- 9.2
- Formal charge
- 0
- XLogP3
- -0.1 PubChem
- Complexity
- 17 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C2v of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C62.04%
- H10.41%
- O27.55%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 0.41 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -0.46 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.55 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 58.08
- log P ≤ 5 (Crippen): 0.41
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 1
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
Danger
Harmonized EU classification (CLP Annex VI). Source [3].
- Flammable
- Harmful or irritant
- H225Highly Flammable liquid and vapor
- H302Harmful if swallowed
- H312Harmful in contact with skin
- H332Harmful if inhaled
Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, P501
View all classifications (2)
- [3] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH225, H302, H312, H332
- [4] European Chemicals Agency (ECHA) · 2,177 reports · DangerH225, H302, H312, H332
First aid
- Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
Incompatibilities
- Strained ring oxygen heterocycles such as epoxides and exetanes react with the oxide in dichloromethane at sub-ambient temperatures to form high yields of the powerfully explosive glycol dinitrate esters.[2]
Safety data sheets on the supplier’s page: Smolecule, RR Scientific, AppChem.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
- 1H NMRSpectraBase (Varian A-60D)
- 13C NMRSpectraBase
- 17O NMRSpectraBase
- GC-MSMassBank of North America (MoNA) (HITACHI RMU-7M · EI-B · positive) · MassBank of North America (MoNA) (HITACHI RMU-6M · EI-B · positive) · MassBank of North America (MoNA) (HITACHI RMU-6M · EI-B · positive) · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center
- Other MSHazardous Substances Data Bank (HSDB) · MassBank Europe (HITACHI RMU-7M · EI-B · POSITIVE) · MassBank Europe (HITACHI RMU-6M · EI-B · POSITIVE) · MassBank Europe (HITACHI RMU-6M · EI-B · POSITIVE)
- UVHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (Neat)
- ATR-IRSpectraBase
- Near IRSpectraBase (BRUKER IFS 88 · NIR Spectrometer= INSTRUMENT PARAMETERS=INST=BRUKER,RSN=15955,REO=2,CNM=HEI,ZFF=2)
- Vapor Phase IRSpectraBase
- RamanSpectraBase
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
- [2]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [3]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [4]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [5]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [6]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [7]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [8]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [9]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.