Basic information
- 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
- Sensitive
- Moisture Sensitive
- BRN
- 1098338 · 1098338
- Henry's Law Constant
- 6.4 · 6.4×10-1 mol/(m3Pa) at 25℃, Guthrie (1973)
- InChI
- 1S/C5H12O3/c1-5(6-2,7-3)8-4/h1-4H3
- InChIKey
- HDPNBNXLBDFELL-UHFFFAOYSA-N
- SMILES
- COC(C)(OC)OC
- LogP
- 1.13 at · 1.13 at 25℃
- CAS DataBase Reference
- 1445 · 1445-45-0(CAS DataBase Reference)
- FDA UNII
- 4 H7A3FK37 · 04H7A3FK37
- NIST Chemistry Reference
- 1 · Ethane, 1,1,1-trimethoxy-(1445-45-0)
- EPA Substance Registry System
- Trimethyl orthoacetate (1445-45-0)
- UNSPSC Code
- 12352112 · 12352112
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H319-H225
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xi
- Risk Statements
- 11 · 11-43-38-36/37/38
- Safety Statements
- 16 · 16-37/39-24-33-26-7/9
- RIDADR
- 3272 · UN 3272 3/PG 2
- WGK Germany
- 1 · 1
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29159080 · 29159080
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 2Skin Sens. 1B
- Toxicity
- 50 orally · LD50 orally in Rabbit: > 2000 mg/kg
- REACH Registrations
- Active
Safety & regulation
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
- risk_code
- 11-43-38-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xi
- safety_code
- 16-37/39-24-33-26-7/9
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H315-H319-H225
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2Skin Sens. 1B
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
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
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
南京兰亚化工贸易有限公司+86-25-8331-5620 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
上海德默医药科技有限公司400-021-7337 2355568890 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
合肥天健化工有限公司551-65418679 15856988503;15837135945 · [email protected]
上海三牧化工技术有限公司021-38681880 13817889927
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
淄博铂维生物科技有限公司130-53332153 13053332153 · [email protected]
武汉吉业升化工有限公司027-13545242311 13545242311 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
苏州安尼康药物研发有限公司0512-69369885 · [email protected]
无锡中坤生化科技有限公司+86 0510-85629785
山东新华制药股份有限公司0533- 2196801 18853385675 · [email protected]
上海汇凯化学科技有限公司021-61995394 18916691159 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
上海将来实业股份有限公司021-61552785 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
广拓化学（上海）有限公司021-60899189-8001 18918189673 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
Related reactions
193 records
Linked notes
Loading…