Trimethyl orthoacetate
Basic information
- CAS
1445-45-0- Standard SMILES
COC(C)(OC)OC- InChIKey
HDPNBNXLBDFELL-UHFFFAOYSA-N- Molecular formula
- C5H12O3
- Average molar mass
- 120.15 g/mol
- Monoisotopic mass
- 120.07864424
Names & identifiers
- Preferred name
- Trimethyl orthoacetate
- IUPAC
- 1,1,1-trimethoxyethane
- English name
- Trimethyl orthoacetate
- Molecular formula
- C5H12O3
- Molecular weight
- 120.15
Names & synonyms
Trimethyl orthoacetate1,1,1-TRIMETHOXYETHANEEthane, 1,1,1-trimethoxy-CH3C(OCH3)3DTXSID8027400EINECS 215-892-9UNII-04H7A3FK37AI3-2433204H7A3FK37DTXCID507400RefChem:191754ETHANE,1,1,1-TRIMETHOXY ORTHOACETIC ACID,TRIMETHYL ESTER
Show more names
TMOAorthoacetateTrimethylorthoaceateTrimethylorthoacetattrimethyl-acetateTrimethyl o-acetate
HDPNBNXLBDFELL-UHFFFAOYSA-NInChI=1/C5H12O3/c1-5(6-2,7-3)8-4/h1-4H1445-45-0Orthoacetic acid, trimethyl esterMethyl orthoacetateOrthoacetic Acid Trimethyl EsterMFCD000084771,1,1-trimethoxy-ethane
Database identifiers
- CAS
1445-45-0- PubChem CID
- 15050
- DTXSID
DTXSID8027400- ChEMBL
CHEMBL3188558- UNII
- 04H7A3FK37
- EC Number
- 215-892-9
- Nikkaji
- J101.082D
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 50.4
Experimental & physicochemical properties
SpringerMaterials PropertiesSchoenflies notation
Physical DescriptionCBI; Liquid
Physicochemical properties
- Boiling point
- 107 · 107-109 °C(lit.)
- Density
- 0.944 g/mL · 0.944 g/mL at 25 °C(lit.)
- vapor pressure
- 20 hPa · 20 hPa (20 °C)
- refractive index
- 20 · n20/D 1.388(lit.)
- Flash point
- 62 °F · 62 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Liquid
- color
- Clear colorless to slightly brown
- Specific Gravity
- 0.96 · 0.960 (20/4℃)
- Water Solubility
- HYDROLYSIS
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.5% (5 of 201) of reports.
Danger
H225 (97.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264+P265, P272, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 201 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Ethane, 1,1,1-trimethoxy-
Ethane, 1,1,1-trimethoxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethane, 1,1,1-trimethoxy- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 18-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/25028
Trimethyl orthoacetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 2 (97.5%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 2
- hs_code
- 29159080
- Toxicity
- LD50 orally in Rabbit: > 2000 mg/kg
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 700,000 - <850,000 lb
Consumer UsesIntermediate
Industry UsesSolvent
General Manufacturing Information
Pharmaceutical and Medicine Manufacturing
Ethane, 1,1,1-trimethoxy-: ACTIVE
Applications
UsesTrimethyl orthoacetate has been used in the preparation of 2-amino-9-(3-acyloxymethyl-4-alkoxycarbonyloxybut-1-yl)purines and 2-amino-9-(3-alkoxycarbonyl-oxymethyl-4-alkoxycarbonyloxybut -1-yl)purines.
General DescriptionKinetics and mechanism of gas-phase elimination of trimethyl orthoacetate has been examined over the temperature range of 310-369°C and pressure range of 50-130Torr.
Upstream & downstream products
Upstream raw materials
Related reactions
193 records
Compound notes
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