2-Methyl-3-buten-2-ol

HCID 8257

Basic information

CAS
115-18-4
Standard SMILES
C=CC(C)(C)O
InChIKey
HNVRRHSXBLFLIG-UHFFFAOYSA-N
Molecular formula
C5H10O
Average molar mass
86.13 g/mol
Monoisotopic mass
86.07316494

Overview

Methyl butenol is a colorless liquid. (USCG, 1999)

Names & identifiers

Preferred name
2-Methyl-3-buten-2-ol
IUPAC
2-methylbut-3-en-2-ol
English name
2-Methyl-3-buten-2-ol
Molecular formula
C5H10O
Molecular weight
86.13

Names & synonyms

2-METHYL-3-BUTEN-2-OL115-18-42-Methylbut-3-en-2-ol3-Buten-2-ol, 2-methyl-1,1-Dimethylallyl alcohol3-Hydroxy-3-methylbuteneDimethylvinylcarbinolDimethylvinylmethanolVinyldimethylcarbinol1,1-Dimethyl-2-propenol2-Methyl-2-hydroxy-3-butene2-Methyl-3-buten-2-yl alcohol
Show more names
2-METHYL-3-BUTENE-2-OL2-methylbut-3-en3-HYDROXY-3-METHYL-1-BUTENE2-Methyl-3-buten-2-ol, 97% 250ML2-methylbut-Methyl-3-bute
alpha,alpha-Dimethylallyl alcoholDTXSID3047471SH64HE46L9NSC-15977DTXCID1027471RefChem:88074204-068-4Methylbutenol

Database identifiers

CAS
115-18-4、60766-00-9
PubChem CID
8257
DTXSID
DTXSID3047471
ChEMBL
CHEMBL4245903
ChEBI
CHEBI:132752
UNII
SH64HE46L9
EC Number
204-068-4
Nikkaji
J65.753K

Properties

Computed structural properties

XLogP
0.8
Topological polar surface area
20.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
6

Experimental & physicochemical properties

PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2-Methyl-3-buten-2-ol) -> IFRA transparency List
Pesticides · 2 items

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Not approved

LogP0.66
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Physicochemical properties

Melting point
-43 °C · -43 °C
Boiling point
98 · 98-99 °C (lit.)
Density
0.824 g/mL · 0.824 g/mL at 25 °C (lit.)
vapor pressure
51 mm · 51 mm Hg ( 25 °C)
refractive index
20 · n20/D 1.416(lit.)
FLAVIS Number
2.123 · 02.123 | 2-Methylbut-3-en-2-ol

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 1.3% (22 of 1724) of reports.

Danger

H225 (98.7%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P351+P338, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1724 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

Hazard information

Regulatory Information · 5 items

Chemical: 3-Buten-2-ol, 2-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2007/442

Status: Active Update: 25-06-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/11701

2-Methyl-3-buten-2-ol: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelFlammable Liquid
Fire Hazards · 2 items

Special Hazards of Combustion Products: Vapor may travel considerable distance to a source of ignition and flash back. (USCG, 1999)

Highly flammable. Heating will cause rise in pressure with risk of bursting. Vapour/air mixtures are explosive.

Health HazardsHarmful if inhaled or swallowed. Material is irritating to mucous membrane and upper respiratory tract. (USCG, 1999)
Hazards Summary · 1 item

An eye but not skin irritant in rabbits; Not a skin sensitizer in guinea pig maximization test; [IUCLID] Causes degenerative changes to brain, liver changes, changes in liver and kidney weights, and effects on transaminases in repeated-dose oral studies of rats; [RTECS] A mucous membrane and upper respiratory tract irritant; May cause smarting and reddening of skin if spilled and allowed to remain on clothes; High vapor concentrations may cause mild smarting of eyes and respiratory system; [CHRIS] An eye irritant; [ICSC] May cause mild skin irritation; A strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS]

Reactive GroupAlcohols and Polyols

Safety & protection

Fire Fighting · 2 items

Fire Extinguishing Agents Not to Be Used: Water may be ineffective.

Use carbon dioxide, dry powder. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 items

Fresh air, rest.

Rinse skin with plenty of water or shower.

Rinse with plenty of water (remove contact lenses if easily possible).

Rinse mouth. Give one or two glasses of water to drink. Seek medical attention if you feel unwell.

First AidINHALATION: Call for medical aid. Remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Safe StorageFireproof. Separated from oxidants. Well closed. Ventilation along the floor. Store in an area without drain or sewer access.
Nonfire Spill ResponseExcerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Spillage Disposal · 1 item

Remove all ignition sources. Evacuate danger area! Consult an expert! Personal protection: complete protective clothing including self-contained breathing apparatus. Collect leaking liquid in sealable containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer.

Toxicology

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Exposure RoutesThe substance can be absorbed into the body by ingestion.
Signs and Symptoms · 2 items

Cough. Sore throat.

Redness.

Toxicity DataLC50 (rat) > 21,200 mg/m3/4hr

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
1
tsca
TSCA listed
rtecs
EM9472000
ridadr
UN 1987 3/PG 2
hs_code
29052990

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

UsesNarcotic, sleep-producing principle from hops. [ChemIDplus] Used as a flavoring agent; [FDA]
Use ClassificationFragrance Ingredients
General Manufacturing Information3-Buten-2-ol, 2-methyl-: ACTIVE
Applications · 3 items

Uses2-Methyl-3-buten-2-ol was used to study the kinetics of the gas-phase reaction of OH radicals with 3-methyl-2-butenal.

Uses2-Methyl-3-buten-2-ol may be used as an analytical reference standard for the determination of the analyte in Humulus Lupulus L. (Hop) and pine-mushroom extracts by chromatography techniques.

General DescriptionColorless liquid.

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]
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]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Additional notes · 1 item

DefinitionChEBI: 3-hydroxy-3-methylbut-1-ene is a tertiary alcohol that is 3-methylbut-1-ene carrying a hydroxy substituent at position 3. It has a role as a fragrance, a pheromone, a plant metabolite and an animal metabolite. It is a tertiary alcohol and an olefinic compound. It derives from a hydride of a 3-methylbut-1-ene.

Related reactions

71 records

Compound notes

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