N-tert-Butyl-1,1-dimethylpropargylamine

HCID 70920

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Basic information

CAS: 1118-17-8
Standard SMILES: C#CC(C)(C)NC(C)(C)C
InChIKey: YXIAJHJGVGZXCG-UHFFFAOYSA-N
Molecular formula: C9H17N
Average molar mass: 139.24 g/mol
Monoisotopic mass: 139.13609955

Names & identifiers

Preferred name: N-tert-Butyl-1,1-dimethylpropargylamine
IUPAC: N-tert-butyl-2-methylbut-3-yn-2-amine
English name: N-tert-Butyl-1,1-dimethylpropargylamine
Molecular formula: C9H17N
Molecular weight: 139.24

Names & synonyms

1118-17-8N-tert-Butyl-1,1-dimethylpropargylamineRefChem:831126624-045-6N-(tert-Butyl)-2-methylbut-3-yn-2-aminen-tert-butyl-2-methylbut-3-yn-2-amineTERT-BUTYL(2-METHYLBUT-3-YN-2-YL)AMINEN-(1,1-Dimethylethyl)-2-methyl-3-butyn-2-amine; N-tert-Butyl-1,1-dimethyl-2-propynylamine;SCHEMBL479170DTXSID101384795MFCD02093662AKOS027320365

Show more names

-2-methylbut-3-yn-2-amineN-(1,1-DiMethylethyl)-2-Methyl-3-Butyn-2-amine, N-(1,1-dimethylethyl)-2-methyl-

DA-47822N-tert-butyl-2-methyl-but-3-yn-2-amineEN300-96067N-(tert-Butyl)-2-methyl-3-butyn-2-amine #G92421N-tert-Butyl-1,1-dimethylpropargylamine, 97%N-(1,1-Dimethyl-2-propynyl)-N-tert.-butylamineZ1255427830

Database identifiers

CAS: 1118-17-8
PubChem CID: 70920
DTXSID: DTXSID101384795
EC Number: 624-045-6

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 24 °C · 24 °C
Boiling point: 136 °C · 136 °C (lit.)
Density: 0.787 g/mL · 0.787 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.432(lit.)
Flash point: 18 °C · 18 °C
storage temp.: Refrigerator
solubility: Chloroform, Ethyl Acetate
form: Solid
pka: 8.04 · 8.04±0.20(Predicted)
color: White Low Melting
InChI: 1S/C9H17N/c1-7-9(5,6)10-8(2,3)4/h1,10H,2-6H3
InChIKey: YXIAJHJGVGZXCG-UHFFFAOYSA-N
SMILES: CC(C)(C)NC(C)(C)C#C
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger

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 · 4 items

Danger

H225 (97.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 2 (97.5%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 1
hs_code: 2921199990
risk_code: 36/37/38-11
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xi
safety_code: 16-26-36
Storage Class: 3 - Flammable liquids
target organs: Respiratory system
Hazard statements: H225-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3

Chemistry & industry

Applications

UsesN-tert-Butyl-1,1-dimethylpropargylamine is used for cyclizations of propynyl compounds: a synthesis of 2,4-imidazolidinediones (hydantoins).

Upstream & downstream products

Downstream products

Butynamine

Suppliers13 total

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

Aladdin Scientific[email protected]

湖北扬信医药科技有限公司15347293736 · [email protected]

凯试（上海）科技有限公司021-50135380 · [email protected]

Related reactions

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Compound notes

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