2-Buten-1-ol

HCID 20024
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
6117-91-5
Standard SMILES
CC=CCO
InChIKey
WCASXYBKJHWFMY-UHFFFAOYSA-N
Molecular formula
C4H8O
Average molar mass
72.11 g/mol
Monoisotopic mass
72.05751488

Overview

RN given refers to cpd without isomeric designation

Names & identifiers

Preferred name
2-Buten-1-ol
IUPAC
but-2-en-1-ol
English name
Crotonyl alcohol
Molecular formula
C4H8O
Molecular weight
72.11

Names & synonyms

but-2-en-1-ol2-Buten-1-ol6117-91-5Crotonyl alcoholDTXSID2052283crotonolDTXCID2030855RefChem:406276(E)-2-Buten-1-ol2-Butenol2-BUTENE-1-OL2-Butenyl alcohol
Show more names
CROTYL ALCOHOL2-buten-1-ol (crotyl alcohol)1-HYDROXY-2-BUTENE2-Buten-1-o1CH3CH=CHCH2OHKrotylalkohol2-butenylalcohol
3-Methylallyl alcoholKrotylalkohol [Czech]Crotyl alcohol (VAN)Crotonyl alcohol (VAN)UNII-D7F26UNN0BEINECS 228-086-7BRN 1719374AI3-14902

Database identifiers

CAS
6117-91-5
PubChem CID
20024
DTXSID
DTXSID2052283
EC Number
228-086-7
Nikkaji
J2.040.004H

Properties

Computed structural properties

XLogP
0.4
Topological polar surface area
20.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
5

Experimental & physicochemical properties

Chemical ClassesFlammable agents - 3rd degree
PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesCoriolis coupling
Physical DescriptionClear light yellow liquid; [Acros Organics MSDS]

Physicochemical properties

Melting point
-91.3 °C · -91.3°C (estimate)
Boiling point
121 · 121-122 °C(lit.)
Density
0.845 g/mL · 0.845 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.427(lit.)
Flash point
37 °C · 37 °C
storage temp.
Flammables area

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P302+P352, P303+P361+P353, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 237 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: 2-Buten-1-ol

Crotyl alcohol: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Hazards SummaryAn irritant; Harmful by ingestion, inhalation, and skin absorption; [Acros Organics MSDS] See 4-Hexen-1-ol and 3-Methyl-2-buten-1-ol.
Hazard Classes and Categories · 2 items

Flam. Liq. 3 (100%)

Flammable agents - 3rd degree

Toxicology

Toxicity DataLCLo (rat) = 2,000 ppm/4hr

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
rtecs
EM9275000
ridadr
UN 1987 3/PG 3
hs_code
29052900

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2-Buten-1-ol: ACTIVE

Applications

UsesChemical intermediate, source of monomers, herbicide, and soil fumigant.

UsesCrotyl alcohol can be used as a starting material in the synthesis of antitumor agents such as 14-azacamptothecin and 10, 11-methylenedioxy-14-azacamptothecin. It can also be used as a precursor in the total synthesis of discodermolide.

Upstream & downstream products

Suppliers101 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]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]

Additional notes

DefinitionChEBI: A primary alcohol in which the hydroxy function is bonded to a CH3CH2CHCH21 (crotyl) group.

Related reactions

30 records
New reaction record

Compound notes

Loading…