CAS 53293-00-8 5-Hexynoic acid (HCID 143036)

Overview

Hex-5-ynoic acid is a hexynoic acid in which the triple bond is between the carbons at positions 5 and 6. It is a hexynoic acid and a terminal acetylenic compound.

Names & identifiers

Preferred name: 5-Hexynoic acid
IUPAC: hex-5-ynoic acid
English name: 5-Hexynoic acid
Molecular formula: C6H8O2
Molecular weight: 112.13

Names & synonyms

5-Hexynoic acidhex-5-ynoic acid5-Hexyn-1-oic acidCHEBI:73511DTXSID60201415RefChem:102722DTXCID60123906610-982-8VPFMEXRVUOPYRG-UHFFFAOYSA-N53293-00-84-Ethynylbutyric acidMFCD00066346

Show more names

5-hexyne acid5-HexynoicAcid>5-Hexynoicacid,97%5-hexynoic acid GMPRARECHEM AL BO 1092TIMTEC-BB SBB0090905-HEXYNOIC ACID 98%

5-HEXYNOICACID5-Hexynoic acid, 97%cid_143036BDBM46128LMFA01030500CS-W009272PB42991EN300-111911

Database identifiers

CAS: 53293-00-8
PubChem CID: 143036
DTXSID: DTXSID60201415
ChEMBL: CHEMBL1525859
ChEBI: CHEBI:73511
EC Number: 610-982-8
Nikkaji: J110.916B

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 118

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]

Physicochemical properties

Melting point: 27 °C · 27°C (estimate)
Boiling point: 224 · 224-225 °C(lit.)
Density: 1.016 g/mL · 1.016 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.449(lit.)
Flash point: 230 °F · 230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: 10 mg/mlMethanol: · Acetonitrile: Soluble: =10 mg/mlMethanol: Soluble: =10 mg/ml
pka: 4 · 4+-.0.10(Predicted)
form: Liquid
color: yellow
Water Solubility: Miscible with water.
BRN: 1743192 · 1743192
InChI: InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)
InChIKey: VPFMEXRVUOPYRG-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCC#C
CAS DataBase Reference: 53293 · 53293-00-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 3265 · 3265
WGK Germany: 3 · 3
F: 10 · 10-23
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29161900 · 29161900
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 3.6% (2 of 55) of reports.

Danger

H314 (21.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1C (21.8%)

Safety data

F: 10-23
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 3265
hs_code: 29161900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: 8
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses5-Hexynoic acid is used in the preparation of hex-5-ynoic acid methyl ester by using p-toluenesulfonic acid as a reagent. It is also involved in chemical synthesis.

General Description5-Hexynoic acid is an alkynoic acid. It undergoes gold-catalyzed cyclization to form the corresponding methylene lactones.

Upstream & downstream products

Downstream products

3-Ethoxy-2-cyclohexen-1-one 3-Methoxy-2-cyclohexen-1-one 4-acetylbutyric acid 2-Methyl-1H-indole-3-propanoic acid N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)hex-5-ynamide 3,5-dichlorobenzyl 4-(4-(1H-1,2,3-triazol-4-yl)butanamido)piperidine-1-carboxylate

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海泰矶林实业有限公司02150630626 17717886015 · [email protected]

Additional notes

DefinitionChEBI: A hexynoic acid in which the triple bond is between the carbons at positions 5 and 6.

Related reactions

55 records

New reaction record

HRID 187727As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 209661As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 227925As reactantuspto-grants-2009_07

HRID 243652As reactantuspto-grants-2014_02

HRID 247857As reactantuspto-grants-1993_05

HRID 296509As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 366646As reactantuspto-grants-2000_10

HRID 380812As reactantuspto-grants-2001_10

Compound notes

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Basic information