CAS 13994-57-5 3-Methoxy-3-methylbut-1-yne (HCID 4913256)

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Basic information

CAS: 13994-57-5
Standard SMILES: C#CC(C)(C)OC
InChIKey: ZYDXBIXQPLRRIK-UHFFFAOYSA-N
Molecular formula: C6H10O
Average molar mass: 98.14 g/mol
Monoisotopic mass: 98.07316494

Names & identifiers

Preferred name: 3-Methoxy-3-methylbut-1-yne
IUPAC: 3-methoxy-3-methylbut-1-yne
English name: 3-Methoxy-3-methyl-1-butyne
Molecular formula: C6H10O
Molecular weight: 98.14

Names & synonyms

3-methoxy-3-methylbut-1-yne13994-57-5DTXSID60406761RefChem:280377DTXCID10357613807-468-21-Butyne, 3-methoxy-3-methyl-3-Methoxy-3-methyl-but-1-yne3-Methoxy-3-methyl-1-butyneMFCD066548731-methoxy-1,1-dimethylprop-2-ynebut-Methoxy-yne

Show more names

ynebut-Methoxy-3-Methoxy-3-methyl-1-butyne

3-methoxy-3-methyl-l-butyneSCHEMBL134560SCHEMBL3296602-methyl-2-methoxy-3-butyne3-methyl-3-methoxy-1-butineSCHEMBL1788916ZYDXBIXQPLRRIK-UHFFFAOYSA-NSBB014168

Database identifiers

CAS: 13994-57-5
PubChem CID: 4913256
DTXSID: DTXSID60406761
EC Number: 807-468-2
Nikkaji: J767.745F

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 94

Physicochemical properties

Melting point: -51 · -51-2 °C
Boiling point: 81 · 81-82 °C
Density: 0.814 g/cm3 · 0.8140 g/cm3
Symbol(GHS): 7 · GHS07,GHS02
Signal word: Danger
Hazard statements: 315 · H315-H319-H335-H225
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H225 (50%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H226 (50%): 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 (100%): 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 2 reports by companies from 2 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. 2 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS02
Hazard statements: H315-H319-H335-H225
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P264-P280-P305+P351+P338-P337+P313P