CAS 3452-09-3 1-Nonyne (HCID 18937)

Names & identifiers

Preferred name: 1-Nonyne
IUPAC: non-1-yne
English name: 1-Nonyne
Molecular formula: C9H16
Molecular weight: 124.22

Names & synonyms

1-NONYNE3452-09-3non-1-yneNonyneMFCD000095671-Nonyne, 99%1-C9H16760V9GP5A1UNII-760V9GP5A1DTXSID4063036EINECS 222-375-1AKOS015836220

Show more names

1-Nonyne>1-Nonyne,96%1-NONYNE,98%Heptylacetylene1-Nonyne, 98% 5GRn-heptylacetylene1-NONYNE (N-HEPTYLACETYLENE)

N0301D91672EN300-344264Q5410405SCHEMBL56398SCHEMBL130869SCHEMBL132639SCHEMBL1278716

Database identifiers

CAS: 3452-09-3
PubChem CID: 18937
DTXSID: DTXSID4063036
UNII: 760V9GP5A1
EC Number: 222-375-1
Nikkaji: J111.040C

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 5
Heavy atoms: 9
Formal charge: 0
Complexity: 83.5

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aliphatics, Unsaturated

SpringerMaterials PropertiesBoiling point

LogP4.51

Vapor Pressure6.26 [mmHg]

Physical DescriptionColorless liquid with an odor like petrol; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: -50 °C · -50 °C (lit.)
Boiling point: 150 · 150-151 °C (lit.)
Density: 0.757 g/mL · 0.757 g/mL at 25 °C (lit.)
vapor pressure: 16 mmHg · 16 mmHg ( 37.7 °C)
refractive index: 1.419 · 1.419-1.422
Flash point: 33 °C · 33°C
storage temp.: Flammables area
form: Liquid
color: Clear colorless to pale yellow
Specific Gravity: 0.757 · 0.757
Water Solubility: Insoluble in water.
BRN: 1736573 · 1736573
Henry's Law Constant: 8.5 · 8.5×10-5 mol/(m3Pa) at 25℃, Brockbank (2013)
Dielectric constant: 2.52 · 2.52
InChI: 1S/C9H16/c1-3-5-7-9-8-6-4-2/h1H,4-9H2,2H3
InChIKey: OSSQSXOTMIGBCF-UHFFFAOYSA-N
SMILES: CCCCCCCC#C
CAS DataBase Reference: 3452 · 3452-09-3(CAS DataBase Reference)
FDA UNII: 760 V9GP5A1 · 760V9GP5A1
NIST Chemistry Reference: 1 · 1-Nonyne(3452-09-3)
EPA Substance Registry System: 1 · 1-Nonyne (3452-09-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 210 · P210-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F;Xn,Xn,F,Xi
Risk Statements: 10 · 10-36/37/38
Safety Statements: 16 · 16-26-36/37/39
RIDADR: 1993 · 1993
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29012900 · 29012900
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryMay cause irritation; May be fatal by ingestion (may cause lung damage by aspiration); [Alfa Aesar MSDS] See 4-Nonyne and Methylacetylene.

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

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: 1993
hs_code: 29012900
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: F;Xn,Xn,F,Xi
safety_code: 16-26-36/37/39
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1-Nonyne: ACTIVE

Applications

Uses1-Nonyne is a useful building block for preparing pyrrole derivatives as ACC inhibitors.

General Description1-Nonyne reacts with thianthrene cation radical tetrafluoroborate to form trans-1,2-bis(5-thianthreniumyl)alkene tetrafluoroborate.