Basic information
- CAS
624-24-8- Standard SMILES
CCCCC(=O)OC- InChIKey
HNBDRPTVWVGKBR-UHFFFAOYSA-N- Molecular formula
- C6H12O2
- Average molar mass
- 116.16 g/mol
- Monoisotopic mass
- 116.08372962
Overview
Methyl valerate is a clear colorless to yellowish oily liquid. (NTP, 1992)
Names & identifiers
- Preferred name
- Methyl valerate
- IUPAC
- methyl pentanoate
- English name
- Methyl valerate
- Molecular formula
- C6H12O2
- Molecular weight
- 116.16
Names & synonyms
Show more names
Database identifiers
- CAS
624-24-8- PubChem CID
- 12206
- DTXSID
DTXSID9060784- UNII
- ZW21JJJ9VN
- EC Number
- 210-838-0
- Nikkaji
- J43.509K
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 68.9
Experimental & physicochemical properties
LogP
1.96
1.96
Density
0.8947 at 68 °F (NTP, 1992) - Less dense than water; will float
0.883-0.895
Solubility
less than 1 mg/mL at 72 °F (NTP, 1992)
5.06 mg/mL at 25 °C
soluble in propylene glycol, alcohol, most fixed oils; very slightly soluble in water
(in ethanol)
Boiling Point
259.7 °F at 760 mmHg (NTP, 1992)
118.00 to 119.00 °C. @ 760.00 mm Hg
126-127 °C
Physicochemical properties
- Melting point
- -91 °C · -91°C
- Boiling point
- 128 °C · 128 °C (lit.)
- Density
- 0.875 g/mL · 0.875 g/mL at 25 °C (lit.)
- vapor pressure
- 19.33 hPa · 19.33hPa at 20℃
- FEMA
- 2752 · 2752 | METHYL VALERATE
- refractive index
- 20 · n20/D 1.397(lit.)
- FLAVIS Number
- 9.182 · 09.182 | Methyl valerate
- Flash point
- 72 °F · 72 °F
- storage temp.
- Flammables area
- solubility
- 5 g/l · 5g/l
- form
- Liquid
- Specific Gravity
- 0.892 · 0.892 (20/4℃)
- color
- Clear colorless
- Odor
- 1 % · at 1.00 % in dipropylene glycol. sweet green fruity apple pineapple nutty
- Odor Type
- fruity
- Odor Threshold
- 0.0022 ppm · 0.0022ppm
- biological source
- synthetic
- Water Solubility
- 3.5 g/L · 3.5g/L at 20℃
- Specific Heat Capacity
- 1.97 J/ · Cp(liquid): 1.97 J/(g·K), at 25℃
- Thermal Conductivity
- 0.137 W/ · 0.137 W/(m·K) at 25 ℃
- JECFA Number
- 159 · 159
- BRN
- 1741905 · 1741905
- Henry's Law Constant
- 3 · 3.0×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004)
- Dielectric constant
- 4.3 · 4.3(19℃)
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3
- InChIKey
- HNBDRPTVWVGKBR-UHFFFAOYSA-N
- SMILES
- CCCCC(=O)OC
- LogP
- 2.25 at · 2.25 at 25℃
- CAS DataBase Reference
- 624 · 624-24-8(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- METHYL VALERATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 21 JJJ9VN · ZW21JJJ9VN
- EPA Substance Registry System
- Methyl valerate (624-24-8)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 332 · H332-H225
- Precautionary statements
- 501 · P501-P261-P240-P210-P233-P243-P241-P242-P271-P280-P370+P378-P303+P361+P353-P304+P340+P312-P403+P235
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 10 · 10-20-2017/10/20
- Safety Statements
- 16 · 16-7/9-2007/9/16
- RIDADR
- 3272 · UN 3272 3/PG 2
- WGK Germany
- 2 · 2
- RTECS
- 7750500 · YV7750500
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29156000 · 29156000
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 Skin · Flam. Liq. 3Skin Sens. 1B
- 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 < 0.1% (1 of 1701) of reports.
Danger
H225 (92.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1701 reports by companies from 10 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Pentanoic acid, methyl ester
Status: Active Update: 22-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23908
Methyl pentanoate: Does not have an individual approval but may be used under an appropriate group standard
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound include skin irritation, conjunctivitis, nausea, vomiting, headache, dizziness, cyanosis, dermatitis, collapse, respiratory distress, convulsions, blistering and ulceration of the skin; gangrene, erythema, vertigo, kidney and liver damage; coma and lowered body temperature.
Reactivity Profile
METHYL VALERATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. This compound reacts with oxidizing agents, bases and acids. (NTP, 1992)
Safety & protection
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- YV7750500
- ridadr
- UN 3272 3/PG 2
- hs_code
- 29156000
- risk_code
- 10-20-2017/10/20
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn
- safety_code
- 16-7/9-2007/9/16
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H332-H225
- 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
- Flam. Liq. 3Skin Sens. 1B
- Precautionary statements
- P501-P261-P240-P210-P233-P243-P241-P242-P271-P280-P370+P378-P303+P361+P353-P304+P340+P312-P403+P235
Chemistry & industry
Pharmacology
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
DescriptionMethyl pentanoate, commonly known as methyl valerate, is the methyl ester of pentanoic acid (valeric acid) with a fruity odor. Methyl pentanoate is commonly used in fragrances, beauty care, soap, laundry detergents at levels of 0.1 – 1 % . In a very pure form ( greater than 99.5 % ) it is used as a plasticizer in the manufacture of plastics. It is also used as an insecticide.
OccurrenceReported found in small amounts in the essential oil from the fruits of Ananas sativus Schult. Also reported present in apple, coffee, honey, kiwi, melon, papaya, pineapple, strawberry, tea, wine, blackberry, baked potato, olive, starfruit, passion fruit, soursop, Bourbon vanilla, mountain papaya and naranjilla fruit.
UsesMethyl valerate can be used:In the preparation of lankacidin C 8-valerate.As a reactant to synthesize bis(2,2,2-trifluoroethyl) 2-oxoalkylphosphonates.As a substrate in the fluorination reactions of unactivated C(sp3)H bonds using decatungstate photocatalyst and N-fluorobenzenesulfonimide.
General DescriptionClear colorless to yellowish oily liquid.
Preparation methods
PreparationBy direct esterification of valeric acid with methanol in the presence of concentrated H2SO4. Note: This ester hydrolyzes readily
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers99 total
Related reactions
Compound notes
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