1-Dodecyne

HCID 69821

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Basic information

CAS: 765-03-7
Standard SMILES: C#CCCCCCCCCCC
InChIKey: ZVDBUOGYYYNMQI-UHFFFAOYSA-N
Molecular formula: C12H22
Average molar mass: 166.3 g/mol
Monoisotopic mass: 166.1721507

Overview

1-dodecyne has been reported in Houttuynia cordata and Panax ginseng with data available.

Names & identifiers

Preferred name: 1-Dodecyne
IUPAC: dodec-1-yne
English name: 1-DODECYNE
Molecular formula: C12H22
Molecular weight: 166.3

Names & synonyms

1-Dodecyne765-03-71-C12H22EINECS 212-134-9DTXSID4061094RefChem:75657DTXCID9047885ZVDBUOGYYYNMQI-UHFFFAOYSA-Ndodec-1-yneDodecyneMFCD000089601-Dodecyne, 98%

Show more names

odec-1-yne1-Dodecyne >1-Dodecyne,98%Dodecane-1-yne1-DODECYNE 99%1-Dodecyne,97%TIMTEC-BB SBB008732

1dodecyne1 -dodecynedodec-1-ynAKOS015836222AS-46788SY049655CS-0180906D0997

Database identifiers

CAS: 765-03-7
PubChem CID: 69821
DTXSID: DTXSID4061094
UNII: VFQ6MTZ92V
EC Number: 212-134-9
Nikkaji: J111.041A

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 8
Heavy atoms: 12
Formal charge: 0
Complexity: 115

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: -19 °C · -19 °C (lit.)
Boiling point: 215 °C · 215 °C (lit.)
Density: 0.778 g/mL · 0.778 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.434(lit.)
Flash point: 175 °F · 175 °F
form: Liquid
color: Clear colorless to light yellow
Water Solubility: Not miscible in water.
BRN: 1741320 · 1741320
Henry's Law Constant: 5.8 · 5.8×10-5 mol/(m3Pa) at 25℃, Yaws (2003)
InChI: 1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h1H,4-12H2,2H3
InChIKey: ZVDBUOGYYYNMQI-UHFFFAOYSA-N
SMILES: CCCCCCCCCCC#C
CAS DataBase Reference: 765 · 765-03-7(CAS DataBase Reference)
EPA Substance Registry System: 1 · 1-Dodecyne (765-03-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 318 · H318-H413
Precautionary statements: 273 · P273-P280-P305+P351+P338-P501
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 41 · 41
Safety Statements: 26 · 26-39
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29012900 · 29012900
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 Eye · Aquatic Chronic 4Eye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P354+P338, P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.