Basic information
- CAS
43083-12-1- Standard SMILES
CCCC(OC)(OC)OC- InChIKey
JAFMOTJMRSZOJE-UHFFFAOYSA-N- Molecular formula
- C7H16O3
- Average molar mass
- 148.2 g/mol
- Monoisotopic mass
- 148.10994437
Names & identifiers
- Preferred name
- 1,1,1-Trimethoxybutane
- IUPAC
- 1,1,1-trimethoxybutane
- English name
- Trimethyl orthobutyrate
- Molecular formula
- C7H16O3
- Molecular weight
- 148.2
Names & synonyms
Trimethyl orthobutyrate43083-12-11,1,1-TrimethoxybutaneEINECS 256-079-9DTXSID80195680RefChem:409510DTXCID20118171256-079-9TrimethylorthobutyrateButane, 1,1,1-trimethoxy-ortho-n-Butyric acid trimethyl esterMFCD00008480
Show more names
Trimethyl butyrateTrimethyl orthobutyrRimethylOrthobutyrate1,1,1-trimethoxybutanTriMethyl orthobutyratTrimethyl orthobutylate
1,1,1-trimethoxy-butanemethyl orthobutyrateTrimethyl Ester Orthobutyric Acid; 1,1,1-Trimethoxybutane; Methyl Orthobutyrate; Trimethyl Orthobutanoate; Trimethyl Orthobutyratetrimethy orthobutyrateTrimethyl orthobutanoateO-TRIMETHYL BUTYRATE1,1,1-Trimethoxybutane #Orthobutyricacidtrimethylester
Database identifiers
- CAS
43083-12-1- PubChem CID
- 123512
- DTXSID
DTXSID80195680- UNII
- N5782ACH2E
- EC Number
- 256-079-9
- Nikkaji
- J27.104G
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 70
Physicochemical properties
- Boiling point
- 145 · 145-147 °C (lit.)
- Density
- 0.926 g/mL · 0.926 g/mL at 25 °C (lit.)
- refractive index
- 1.402 · 1.402-1.404
- Flash point
- 50 °C · 50 °C
- storage temp.
- Flammables area
- solubility
- Chloroform, Ethyl Acetate
- form
- Liquid
- color
- Clear colorless to slightly yellow
- Specific Gravity
- 0.926 · 0.926
- BRN
- 1737319 · 1737319
- InChI
- InChI=1S/C7H16O3/c1-5-6-7(8-2,9-3)10-4/h5-6H2,1-4H3
- InChIKey
- JAFMOTJMRSZOJE-UHFFFAOYSA-N
- SMILES
- C(OC)(OC)(OC)CCC
- CAS DataBase Reference
- 43083 · 43083-12-1(CAS DataBase Reference)
- FDA UNII
- 5782 ACH2E · N5782ACH2E
- NIST Chemistry Reference
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3272
- hs_code
- 29159000
- risk_code
- 36/38-10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi,F
- safety_code
- 37/39-26-16-36
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H226-H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesTrimethyl orthobutyrate has been used in the preparation of:5-acetamido-9-O-butyroyl-3,5-dideoxy-D-glycero-2-nonulo pyranosonic acid9-O-butyroyl-3,5-dideoxy-5-glycoloylamido-D-glycero-2-nonulo pyranosonic acid
UsesTrimethyl orthobutyrate can be used for:Acylation at OH-9 of N-acetylneuraminic acid and N-glycoloylneuraminic acid to give the corresponding 9-O-acylated derivatives.Conversion of 2-amino-N-(1-H-benzimidazol-2-yl)benzamide to 2-propyl-3-benzimidazolyl-4(3H)-quinazolinone.Preparation of 2-propyl substituted benzimidazoles from 1,2-benzenediamines.It can also be used in the total synthesis of dl-camptothecin, Olmesartan Medoxomil, DE and CDE ring analogs of camptothecin, and homologs of 1,25-dihydroxyvitamin D3.
General DescriptionKinetics and mechanism of gas-phase elimination of trimethyl orthobutyrate has been examined over the temperature range of 310-369°C and pressure range of 50-130Torr.
Suppliers100 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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
山东前元高分子材料有限公司18678041314 18765609661 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [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]
Related reactions
133 records
Compound notes
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