CAS 78592-82-2 (But-3-yn-1-yloxy)(tert-butyl)dimethylsilane (HCID 4304567)

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Basic information

CAS: 78592-82-2
Standard SMILES: C#CCCO[Si](C)(C)C(C)(C)C
InChIKey: NUZBJLXXTAOBPH-UHFFFAOYSA-N
Molecular formula: C10H20OSi
Average molar mass: 184.35 g/mol
Monoisotopic mass: 184.12834179

Names & identifiers

Preferred name: (But-3-yn-1-yloxy)(tert-butyl)dimethylsilane
IUPAC: tert-butyl-but-3-ynoxy-dimethylsilane
English name: 4-(t-Butyldimethylsiloxy)butyne
Molecular formula: C10H20OSi
Molecular weight: 184.35

Names & synonyms

(but-3-yn-1-yloxy)(tert-butyl)dimethylsilaneRefChem:405963628-251-778592-82-24-(tert-Butyldimethylsilyloxy)-1-butynetert-butyl-but-3-ynoxy-dimethylsilaneSilane,(3-butyn-1-yloxy)(1,1-dimethylethyl)dimethyl-4-(T-butyldimethylsiloxy)butyneMFCD034270464-(tert-butyldimethylsiloxy)butyne(but-3-ynyloxy)(tert-butyl)dimethylsilane1-(t-butyldimethylsilyloxy)-3-butyne

Show more names

DK404DK911DKSI096DKFELEX0092SALOR-INT L308641-1EA5-(T-BUTYLDIMETHYLSILOXY)BUTYNE

SCHEMBL73070orb3175817DTXSID00401750NUZBJLXXTAOBPH-UHFFFAOYSA-NDDA59282t-Butyl-But-3-Ynoxy-Dimethylsilane1-(t-butyldimethylsiloxy)-3-butyne4-(t-Butyldimethylsiloxy)-1-butyne

Database identifiers

CAS: 78592-82-2
PubChem CID: 4304567
DTXSID: DTXSID00401750

Properties

Computed structural properties

Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 180

Physicochemical properties

Boiling point: 70 · 70-74 °C/10 mmHg (lit.)
Density: 0.893 g/mL · 0.893 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.43(lit.)
Flash point: 137 °F · 137 °F
storage temp.: 2 · Storage temp. 2-8°C
form: clear liquid
color: Colorless to Light yellow
Specific Gravity: 0.893 · 0.893
Hydrolytic Sensitivity: 7 · 7: reacts slowly with moisture/water
InChI: 1S/C10H20OSi/c1-7-8-9-11-12(5,6)10(2,3)4/h1H,8-9H2,2-6H3
InChIKey: NUZBJLXXTAOBPH-UHFFFAOYSA-N
SMILES: CC(C)(C)[Si](C)(C)OCCC#C
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: No
ridadr: UN 1993 3/PG 2
hs_code: 2931.90.9010
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
safety_code

Chemistry & industry

Applications

Uses4-(tert-Butyldimethylsilyloxy)-1-butyne may be used in the synthesis of 1-(tert-butyldimethylsilyloxy)-3-pentyn-5-ol and 1-(tert-butyldimethylsilyloxy)-6,6-dimethyl-3-heptyn-5-ol.