Basic information
- CAS
927-74-2- Standard SMILES
C#CCCO- InChIKey
OTJZCIYGRUNXTP-UHFFFAOYSA-N- Molecular formula
- C4H6O
- Average molar mass
- 70.09 g/mol
- Monoisotopic mass
- 70.04186481
Overview
But-3-yn-1-ol is a terminal acetylenic compound that is but-1-yne with one of the methyl hydrogens substituted by a hydroxy group. It is a member of butyn-1-ols and a terminal acetylenic compound.
Names & identifiers
- Preferred name
- 3-Butyn-1-OL
- IUPAC
- but-3-yn-1-ol
- English name
- 3-Butyn-1-ol
- Molecular formula
- C4H6O
- Molecular weight
- 70.09
Names & synonyms
3-BUTYN-1-OL927-74-2But-3-yn-1-ol3-Butynol3-Butynyl alcohol1-Butyn-4-ol4-Hydroxy-1-butyneNSC-9708DTXSID1022136P74L430293CHEBI:27444RefChem:93308
Show more names
3-Bytyn-1-olButyn-1-ol3-butyn-1-0l
DTXCID702136213-161-93-Butyne-1-ol2-Hydroxyethylacetylenehomopropargyl alcohol(2-Hydroxyethyl)acetyleneMFCD000029554-hydroxy-butyne
Database identifiers
- CAS
927-74-2- PubChem CID
- 13566
- DTXSID
DTXSID1022136- ChEBI
CHEBI:27444- UNII
- P74L430293
- EC Number
- 213-161-9
- Nikkaji
- J1.744B
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 47.9
Experimental & physicochemical properties
PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesSchoenflies notation
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- -63.6 °C · -63.6 °C (lit.)
- Boiling point
- 128.9 °C · 128.9 °C (lit.)
- Density
- 0.926 g/mL · 0.926 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.441(lit.)
- Flash point
- 97 °F · 97 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Miscible with alcohols and organic solvents. Immiscible with aliphatic hydrocarbon solvents.
- form
- Liquid
- pka
- 14.22 · 14.22±0.10(Predicted)
- Specific Gravity
- 0.972 · 0.972
- color
- Clear colorless to light yellow
- BRN
- 773710 · 773710
- Stability
- Stable. Substances to be avoided include oxidizing agents, acids and acid anhydrides, copper and copper alloys. Flammable.
- InChI
- 1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2
- InChIKey
- OTJZCIYGRUNXTP-UHFFFAOYSA-N
- SMILES
- OCCC#C
- LogP
- 0.13 · 0.130 (est)
- CAS DataBase Reference
- 927 · 927-74-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 74 L430293 · P74L430293
- NIST Chemistry Reference
- 3 · 3-Butyn-1-ol(927-74-2)
- EPA Substance Registry System
- 3 · 3-Butyn-1-ol (927-74-2)
- 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
- Xi,F
- Risk Statements
- 10 · 10-36/37/38
- Safety Statements
- 26 · 26-36-37/39-16
- RIDADR
- 1986 · UN 1986 3/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 710000 · ES0710000
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29052990 · 29052990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, 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 106 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 24-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17378
3-Butyn-1-ol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryIntravenous LD50 (mouse) = 100 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- ES0710000
- ridadr
- UN 1986 3/PG 3
- hs_code
- 29052990
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi,F
- safety_code
- 26-36-37/39-16
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H226-H315-H319-H335
- REACH Registrations
- Active
- 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 Information3-Butyn-1-ol: ACTIVE
Applications
Uses3-butyn-1-ol is used in the study of a palladium-catalyzed coupling with beta-tetrionic acid bromide to prepare alkynyl substituted furanones. It is also used to prepare Markovnikov addition product. Further, it is used as an intermediate of an active pharmaceutical ingredient such as fexofenadine.
UsesSynthon for preparation of oxygen-containing heterocycles and protected esters of s-Hydroxy-L-isoleucine
Uses(3-Butyn-1-ol) Alkynyl substrate used in a study of a palladium-catalyzed coupling with β-tetrionic acid bromide leading to alkynyl substituted furanones in good yield.1
General DescriptionThe enthalpies of combustion and vaporization of 3-butyn-1-ol is measured by static bomb combustion calorimetry and correlation gas chromatography techniques.
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [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]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
上海德默医药科技有限公司400-021-7337 2355568890 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海柏卡化学技术有限公司400-026-1533/(021) 6478-0600 · [email protected]
上海恩诺生物科技有限公司+86 (21) 6435-5022
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海有德化工科技有限公司021-37910092 15821801668 · [email protected]
济南德信佳生物科技有限公司0531-82375886 13001715031 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
杭州东帆化学有限公司86-0571-85151182
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
越林试剂021-62960152 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
无锡中坤生化科技有限公司+86 0510-85629785
上海灏云化工科技有限公司021-68367562 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
湖北鑫源顺医药化工有限公司13971561712, 13995564702, 027-50664929 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
重庆星灿医药科技有限公司13594048950 19923294409 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
广拓化学（上海）有限公司021-60899189-8001 18918189673 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
Additional notes
DefinitionChEBI: A terminal acetylenic compound that is but-1-yne with one of the methyl hydrogens substituted by a hydroxy group.
Related reactions
444 records
Compound notes
Loading…