基本情報
- 標準SMILES
CCCCC(=O)OC- InChIKey
HNBDRPTVWVGKBR-UHFFFAOYSA-N- 分子式
- C6H12O2
- 平均分子量
- 116.16 g/mol
- 単同位体質量
- 116.08372962
概要
Methyl valerate is a clear colorless to yellowish oily liquid. (NTP, 1992)
名称と識別子
- 優先名称
- Methyl valerate
- IUPAC
- methyl pentanoate
- 現地名
- 吉草酸メチル
- 英語名
- Methyl valerate
- 分子式
- C6H12O2
- 分子量
- 116.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
624-24-8- PubChem CID
- 12206
- DTXSID
DTXSID9060784- UNII
- ZW21JJJ9VN
- EC Number
- 210-838-0
- Nikkaji
- J43.509K
物性
構造計算による物性
- XLogP
- 2
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 4
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 68.9
実験および物理化学的性質
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
物理化学的性質
- 融点
- -91 °C · -91°C
- 沸点
- 128 °C · 128 °C (lit.)
- 比重(密度)
- 0.875 g/mL · 0.875 g/mL at 25 °C (lit.)
- 蒸気圧
- 19.33 hPa · 19.33hPa at 20℃
- FEMA
- 2752 · 2752 | METHYL VALERATE
- 屈折率
- 20 · n20/D 1.397(lit.)
- 闪点
- 72 °F · 72 °F
- 貯蔵温度
- Flammables area
- 溶解性
- 5 g/リットル · 5g/リットル
- 外見
- 液体
- 比重
- 0.892 · 0.892 (20/4℃)
- 色
- 無色透明
- 臭い (Odor)
- 1 %。スイートグリーン · ジプロピレングリコール中1.00%。スイートグリーン フルーティー アップル パイナップル ナッティ
- においのタイプ
- フルーティーな
- 臭気閾値(Odor Threshold)
- 0.0022 ppm · 0.0022ppm
- 由来生物
- synthetic
- 水溶解度
- 3.5 g/L · 3.5g/L at 20℃
- 比熱容量
- 1.97 J/ · Cp(liquid): 1.97 J/(g·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℃)
- 化粧品成分の機能
- 香料
- 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 データベース
- 624 · 624-24-8(CAS DataBase Reference)
- EPAの化学物質情報
- Methyl valerate (624-24-8)
化学的性質
化学的特性Methyl valerate has a pungent, green-fruity odor that is apple- and pineapple-like with a corresponding flavor at 1 0 - 5 0 ppm. May be prepared by direct esterification of the valeric acid with methanol in the presence of concentrated H2S04; note: this ester hydrolyzes readily.
安全と法規制
GHS分類
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.
危険有害性情報
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)
安全と保護具
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)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- YV7750500
- ridadr
- UN 3272 3/PG 2
- hs_code
- 29156000
- risk_code
- 10-20-2017/10/20
- 化審法
- (2)-776
- 消防法
- 危-4-2-III
- hazard_code
- Xn
- safety_code
- 16-7/9-2007/9/16
- hazard_class
- 3
- packing_group
- II
- Hazard Classifications
- Flam. Liq. 3Skin Sens. 1B
- ストレージクラス
- 3 - Flammable liquids
化学と産業
薬理情報
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
応用分野
説明Methyl 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.
天然物の起源Reported 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.
使用Methyl 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.
一般的な説明Clear colorless to yellowish oily liquid.
調製方法
製造方法By direct esterification of valeric acid with methanol in the presence of concentrated H2SO4. Note: This ester hydrolyzes readily
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