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
Show more names
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
- Formal charge
- 0
- Complexity
- 55
Experimental & physicochemical properties
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Not approved
Density
0.824 (USCG, 1999) - Less dense than water; will float
0.8 g/cm³
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.06
Solubility
1000 mg/mL
Solubility in water, g/100ml at 20 °C: 19 (good)
Flash Point
56 °F (USCG, 1999)
10 °C c.c.
Boiling Point
208.4 to 210.2 °F at 760 mmHg (USCG, 1999)
97.00 to 99.00 °C. @ 760.00 mm Hg
97 °C
Melting Point
-28 °C
-28 °C
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
- Flash point
- 56 °F · 56 °F
- storage temp.
- 30 °C · Store below +30°C.
- form
- Liquid
- pka
- 14.56 · 14.56±0.29(Predicted)
- color
- Clear colorless to very slightly yellow
- Odor
- 10 % · at 10.00 % in dipropylene glycol. herbal earthy oily
- PH
- 9 · 9-10 (100g/l, H2O, 20℃)
- explosive limit
- 1.5 · 1.5-9.4%(V)
- Odor Type
- herbal
- biological source
- synthetic
- BRN
- 1698263 · 1698263
- Henry's Law Constant
- 6.4 · 6.4×10-1 mol/(m3Pa) at 25℃, Iraci et al. (1999)
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
- InChIKey
- HNVRRHSXBLFLIG-UHFFFAOYSA-N
- SMILES
- CC(C)(O)C=C
- LogP
- 0.66 at · 0.66 at 25℃
- CAS DataBase Reference
- 115 · 115-18-4(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 2 · 2-METHYL-3-BUTEN-2-OL
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 64 HE46L9 · SH64HE46L9
- NIST Chemistry Reference
- 3 · 3-Buten-2-ol, 2-methyl-(115-18-4)
- EPA Substance Registry System
- 2 · 2-Methyl-3-buten-2-ol (115-18-4)
- UNSPSC Code
- 12352104 · 12352104
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H302-H315-H319
- Precautionary statements
- 210 · P210-P301+P312+P330-P302+P352-P305+P351+P338
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xn,F++
- Risk Statements
- 11 · 11-22-36
- Safety Statements
- 16 · 16-26-36
- RIDADR
- 1987 · UN 1987 3/PG 2
- WGK Germany
- 1 · 1
- RTECS
- 9472000 · EM9472000
- Autoignition Temperature
- 380 °C · 380 °C
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29052990 · 29052990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 2Skin Irrit. 2
- Toxicity
- 50 orally · LD50 orally in Rabbit: 1800 mg/kg
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
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
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
Fire Hazards
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.
Hazards Summary
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]
Reactivity Profile
An unsaturated aliphatic/alcohol. The unsaturated aliphatic hydrocarbons are generally much more reactive than the alkanes, which are saturated aliphatic hydrocarbons. Strong oxidizers may react vigorously with them. Reducing agents can react exothermically to release gaseous hydrogen. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides.
Safety & protection
Fire Fighting
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
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.
Spillage Disposal
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
Signs and Symptoms
Cough. Sore throat.
Redness.
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
- Toxicity
- LD50 orally in Rabbit: 1800 mg/kg
- risk_code
- 11-22-36
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xn,F++
- safety_code
- 16-26-36
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225-H302-H315-H319
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 2Skin Irrit. 2
- Autoignition Temperature
- 380 °C
- Precautionary statements
- P210-P301+P312+P330-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Uses & manufacturing
Applications
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.
Upstream & downstream products
Downstream products
Suppliers100 total
Additional notes
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
Compound notes
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