3D Mol Similar

1-HEXYN-3-OL

: Iupac Name：hex-1-yn-3-ol; CAS No.: 105-31-7; Molecular Weight：98.14; Modify Date.: 2022-11-29 09:59; Introduction: Corrosion inhibitor against mineral acids, hightemperature oil-well-acidizing inhibitor. View more+

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1. Names and Identifiers

: 1.1 Name; 1-HEXYN-3-OL; 1.2 Synonyms; (±)-1-Hexyn-3-ol (±)-3-Hydroxyhex-1-yne (RS)-1-Hexyn-3-ol 1-HEXYNE-3-OL 1-Propylpropargyl alcohol 1-propylpropargylalcohol 3-Hydroxy-1-hexyne 3-Hydroxyhexyne Ethynyl n-propyl carbinol NSC 244896 Propylethinylcarbinol; View all

1.3 CAS No.: 105-31-7

1.4 CID: 7746

1.5 EINECS(EC#): 203-286-7

1.6 Molecular Formula: C6H10O (isomer)

1.7 Inchi: InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3

1.8 InChIkey: LTFTWJYRQNTCHI-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCC(C#C)O

1.10 Isomers Smiles: CCCC(C#C)O

2. Properties

2.1 Density: 0.87

2.1 Melting point: -80.0 °C

2.1 Boiling point: 142℃

2.1 Refractive index: n20/D 1.431

2.1 Flash Point: 117 °F

2.1 Precise Quality: 98.07320

2.1 PSA: 20.23000

2.1 logP: 0.78060

2.1 Solubility: 0.39 M

2.2 Appearance: Colorless to Light orange to Yellow clear liquid

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: Light-yellow liquid; strong odor. Slightly soluble in water;miscible with most hydrocarbons, chlorinated solvents, ketones, alcohols, and glycols.

2.5 pKa: 13.28±0.20(Predicted)

2.6 Water Solubility: 0.39 M

3. Use and Manufacturing

3.1 Usage: Corrosion inhibitor against mineral acids, hightemperature oil-well-acidizing inhibitor.

4. Safety and Handling

4.1 Hazard Codes: T+

4.1 Risk Statements: R10;R25;R27

4.1 Safety Statements: S28;S36/37;S45

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 Hazard Declaration: H226

4.1 RIDADR: UN 2929 6.1/PG 1

4.1 Caution Statement: P210, P233, P240, P241, P242, P243, P262, P264, P270, P280, P301+P310, P302+P350, P303+P361+P353, P305+P351+P338, P310, P321, P322, P330, P361, P363, P370+P378, P403+P235, P405, P501

4.1 WGK Germany: 3

4.1 RTECS: MR0181000

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: Poison by ingestion and intravenous routes. When heated to decomposition it emits acrid smoke and fumes. See also ACETYLENE COMPOUNDS and ALKYNES and ALCOHOL, DENATURED; ALCOHOLS, C6-12; ALCOHOLS, C9-11; ALCOHOLS, C12-13, ETHOXYLATED; ALCOHOLS, C12-15, ETHOXYLATED; ALCOHOLS, C12-16, ETHOXYLATED; ALCOHOLS, C14-15, ETHOXYLATED; ALCOHOLS, C16-18, ETHOXYLATED; ALCOHOLS, C8-10, ETHOXYLATED PROPOXYLATED; ALCOHOLS, C12-15, ETHOXYLATED PROPOXYLATED; ALCOHOLS, N.O.S..Safety information of 1-Hexyn-3-ol (CAS NO.105-31-7):
Hazard Codes T+
Risk Statements
10 Flammable
25 Toxic if swallowed
27 Very Toxic in contact with skin
41 Risk of serious damage to eyes
Safety Statements
26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
28 After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer)
36/37/39 Wear suitable protective clothing, gloves and eye/face protection
45 In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR UN 2929 6.1/PG 1
WGK Germany 3
RTECS MR0181000
HazardClass 3
PackingGroup III; View all

4.3 Specification: Safety Statements:26-28-36/37/39-45
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer)
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)

4.4 Toxicity

1.	orl-rat LD50:126 mg/kg	38MKAJ Pattys Industrial Hygiene and Toxicology. 2C (1982),4674.
2.	orl-mus LD50:210 mg/kg	THERAP Therapie. 11 (1956),692.
3.	ivn-mus LD50:56 mg/kg	CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#00219 .

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 2

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H226 Flammable liquid and vapour H301 Toxic if swallowed H310 Fatal in contact with skin H318 Causes serious eye damage
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P262 Do not get in eyes, on skin, or on clothing.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P310 Immediately call a POISON CENTER/doctor/\u2026 P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : liquid film

Mass

7. Synthesis Route

105-31-7Total: 15 Synthesis Route

689-00-9

105-31-7 31 Suppliers

Literatures:
Overman, Larry E.; Roberts, Scott W.; Sneddon, Helen F. Organic Letters, 2008 , vol. 10, # 7 p. 1485 - 1488
Yield: ~74%

123-72-8 90 Suppliers

105-31-7 31 Suppliers

Literatures:
US2385547 , ; US2385548 , ;
Yield: ~%

5111-44-4

105-31-7 31 Suppliers

Literatures:
Gharibyan; Makaryan; Hovhannisyan; Kinoyan; Chobanyan Russian Journal of General Chemistry, 2014 , vol. 84, # 3 p. 457 - 464 Zh. Obshch. Khim., 2014 , vol. 84, # 3 p. 399 - 406,8
Yield: ~53%

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8. Precursor and Product

precursor:

64-17-5

4301-15-9

1066-26-8

624-67-9

65032-27-1

4301-14-8

123-72-8

689-00-9

693-02-7

74-86-2

7446-08-4

17889-42-8

100312-92-3

5111-44-4

1117-94-8

927-77-5

View all

product :

68516-32-5

88909-31-3

88855-40-7

4798-44-1

30333-00-7

1629-60-3

88855-28-1

88855-27-0

86254-72-0

623-37-0

3450-63-3

98944-43-5

42131-89-5

1070-40-2

117983-24-1

591-78-6

88855-34-9

54123-75-0

49769-87-1

96013-98-8

86254-78-6

689-00-9

75089-05-3

590-71-6

56438-75-6

81981-07-9

View all

9. Other Information

9.0 Manufacturing Info: 1-Hexyn-3-ol: ACTIVE

10. Computational chemical data

Molecular Weight: 98.14g/mol
Molecular Formula: C₆H₁₀O
Compound Is Canonicalized: True
XLogP3-AA: 0.9
Exact Mass: 98.073164938
Monoisotopic Mass: 98.073164938
Complexity: 77.4
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 7
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgBAGAAAAAgAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==