3-Ethyl-1-pentyn-3-ol

HCID 22698CAS 6285-06-9

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Basic information

Standard SMILES: C#CC(O)(CC)CC
InChIKey: PUNRPAWKFTXZIW-UHFFFAOYSA-N
Molecular formula: C7H12O
Average molar mass: 112.17 g/mol
Monoisotopic mass: 112.088815

Names & identifiers

Preferred name: 3-Ethyl-1-pentyn-3-ol
IUPAC: 3-ethylpent-1-yn-3-ol
English name: 3-Ethyl-1-pentyn-3-ol
Molecular formula: C7H12O
Molecular weight: 112.17

Names & synonyms

3-Ethyl-1-pentyn-3-ol6285-06-91-PENTYN-3-OL, 3-ETHYL-Diaethyl-aethenyl-carbinol [German]NSC 5588Diaethyl-aethenyl-carbinolEINECS 228-512-1BRN 1740944AI3-23405DTXSID302120184-01-00-02254 (Beilstein Handbook Reference)RefChem:93805

Show more names

3-ethyl-1-pentyn-3-o3-ETHYNYL-3-PENTANOLDIETHYL-ETHENYL-CARBINOL3-Ethyl-1-pentyn-3-ol ,98%

DTXCID30134509PUNRPAWKFTXZIW-UHFFFAOYSA-N3-Ethylpent-1-yn-3-olDiethylethynylcarbinol3-Pentanol, 3-ethynyl-3-Aethyl-pentin-(1)-ol-(3)(1-Ethyl-1-hydroxypropyl)acetyleneNSC-5588

Database identifiers

CAS: 6285-06-9
PubChem CID: 22698
DTXSID: DTXSID30212018
UNII: VC92AP6DZZ
EC Number: 228-512-1
Nikkaji: J69.509B

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 103

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: -32.2 °C · -32.2°C
Boiling point: 138 · 138-140 °C (lit.)
Density: 0.872 g/mL · 0.872 g/mL at 20 °C (lit.)
refractive index: 20 · n20/D 1.439
Flash point: 38 °C · 38°C
pka: 13.34 · 13.34±0.29(Predicted)
form: clear liquid
color: Colorless to Light yellow
Water Solubility: Not miscible in water.
BRN: 1740944 · 1740944
InChI: 1S/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3
InChIKey: PUNRPAWKFTXZIW-UHFFFAOYSA-N
SMILES: CCC(O)(CC)C#C
CAS DataBase Reference: 6285 · 6285-06-9(CAS DataBase Reference)
NIST Chemistry Reference: 1 · 1-Pentyn-3-ol, 3-ethyl-(6285-06-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P240-P241-P280a-P303+P361+P353-P501a
Risk Statements: 10 · 10
Safety Statements: 16 · 16
RIDADR: 1987 · UN 1987 3/PG 3
WGK Germany: 3 · 3
RTECS: 4857000 · SC4857000
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29052900 · 29052900
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

wgk: 3
rtecs: SC4857000
ridadr: UN 1987 3/PG 3
hs_code: 29052900
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 16
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P210-P240-P241-P280a-P303+P361+P353-P501a