Sodium tert-butoxide (HCID 45051916)

Names & identifiers

Preferred name: Sodium tert-butoxide
English name: Sodium tert-butoxide
Molecular formula: C4H9NaO
Molecular weight: 96.1

Names & synonyms

RefChem:1098862865-48-5Sodium tert-butoxidetert-Butanol (sodium)sodium tert-butylatesodium tert-butanol2-methylpropan-2-ol sodiumSCHEMBL29448765GSVQWRYRPRJOIM-UHFFFAOYSA-NT-BUONANaOtBusodium t-butanolate

Show more names

sodium 2-methylpropan-2-olateSODIUM T-BUTOXIDESODIUM TERTIARY BUTOXIDESTBNatBSodium ter-butoxide

Database identifiers

CAS: 865-48-5
PubChem CID: 45051916
EC Number: 212-741-9

Properties

Computed structural properties

Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 25.1

Experimental & physicochemical properties

Physical DescriptionDry Powder

Physicochemical properties

Melting point: 180 °C · 180 °C
Boiling point: 180 °C/1mmHg · 180°C/1mmHg
Density: 1 · 1,104 g/cm3
bulk density: 400 kg/m3 · 400kg/m3
vapor pressure: 0 Pa · 0Pa at 20℃
refractive index: 20 · n20/D1.413
Flash point: 12 °C · 12°C
storage temp.: 30 °C · Store below +30°C.
solubility: very slightly in Tetrahydrofuran
form: Powder
Specific Gravity: 1.104 · 1.104
color: white to off-white
Water Solubility: reacts
Sensitive: Air Sensitive & Hygroscopic
Hydrolytic Sensitivity: 7 · 7: reacts slowly with moisture/water
BRN: 3654215 · 3654215
InChI: 1S/C4H9O.Na/c1-4(2,3)5;/h1-3H3;/q-1;+1
InChIKey: MFRIHAYPQRLWNB-UHFFFAOYSA-N
SMILES: [Na+].CC(C)(C)[O-]
CAS DataBase Reference: 865 · 865-48-5(CAS DataBase Reference)
EPA Substance Registry System: 2 · 2-Propanol, 2-methyl-, sodium salt (865-48-5)
UNSPSC Code: 12352107 · 12352107
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS05
Signal word: Danger
Hazard statements: 228 · H228-H251-H314
Precautionary statements: 210 · P210-P235-P260-P280-P303+P361+P353-P305+P351+P338
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: F,C,Xi
Risk Statements: 11 · 11-14-34-37-35-36/37/38-40-19
Safety Statements: 26 · 26-36/37/39-43-45-7/8-8-16-36
RIDADR: 3206 · UN 3206 4.2/PG 2
WGK Germany: 3 · 3
F: 1 · 1-3-10
TSCA: TSCA listed
HazardClass: 4.2 · 4.2
PackingGroup: II
HS Code: 29051900 · 29051900
Storage Class: 4.2 · 4.2 - Pyrophoric and self-heating hazardous materials
Hazard Classifications: 1 Flam · Eye Dam. 1Flam. Sol. 1Self-heat. 1Skin Corr. 1B
REACH Registrations: Active
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H228 (29%): Flammable solid [Danger Flammable solids]

P210, P235, P240, P241, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P370+P378, P403+P233, P405, P407, P410, P413, P420, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 689 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 5 items

Chemical: 2-Propanol, 2-methyl-, sodium salt

2-Propanol, 2-methyl-, sodium salt (1:1) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Propanol, 2-methyl-, sodium salt (1:1) 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)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 11-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/14523

Sodium t-butylate: HSNO Approval: HSR004697 Approved with controls

Hazard Classes and CategoriesFlam. Sol. 1 (29%)

Safety data

F: 1-3-10
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
ridadr: UN 3206 4.2/PG 2
hs_code: 29051900
risk_code: 11-14-34-37-35-36/37/38-40-19
Signal word: Danger
Symbol(GHS): GHS02,GHS05
hazard_code: F,C,Xi
safety_code: 26-36/37/39-43-45-7/8-8-16-36
hazard_class: 4.2
Storage Class: 4.2 - Pyrophoric and self-heating hazardous materials
packing_group: II
Hazard statements: H228-H251-H314
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Active
Hazard Classifications: Eye Dam. 1Flam. Sol. 1Self-heat. 1Skin Corr. 1B
Precautionary statements: P210-P235-P260-P280-P303+P361+P353-P305+P351+P338

Chemistry & industry

Uses & manufacturing

U.S. Production2023: <50,000 lb

Industry UsesReducing agent

General Manufacturing Information · 2 items

Pharmaceutical and Medicine Manufacturing

2-Propanol, 2-methyl-, sodium salt (1:1): ACTIVE

Applications · 1 item

UsesSodium tert-butoxide is used as a strong base and a non-nucleophilic base. In organic synthesis, it serves as an intermediate in various reactions like condensation, rearrangement and ring-opening. Further, it finds use in agrochemicals, pharmaceuticals, colorants, aroma chemicals, detergents and biodiesel. It acts as a catalyst in polymerization and isomerization reactions.

Upstream & downstream products

Downstream products

methyl 3-(2-chloro-3，3，3-trifluoro-1-propenyl)-2，2-di-methyl-cyclopropane carboxylate N,N'-Di-1-naphthyl-N,N'-diphenylbenzidine (NPB)7-Methoxycoumarin 6,6'-Dimethyl-2,2'-dipyridyl 5,5'-Dimethyl-2,2'-dipyridyl tert-Butanol 4-Benzyloxy-2-chloropyrimidine 2,4,5-Trifluorophenylacetic acid 3-Morpholinophenol 3-Morpholinobenzaldehyde 1-(4-Pyridyl)piperazine Flumazenil

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]

南京一化生物科技有限公司13429882898; 13429882898

Related reactions

1 records

New reaction record

HRID 2403569As reactantuspto-grants-2014_08

Linked notes

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Basic information