乳酸ブチル

Butyl Lactate

HCID 8738CAS 138-22-7

基本情報

標準SMILES
CCCCOC(=O)C(C)O
InChIKey
MRABAEUHTLLEML-UHFFFAOYSA-N
分子式
C7H14O3
平均分子量
146.18 g/mol
単同位体質量
146.09429431

概要

Butyl lactate appears as a clear colorless liquid with a mild odor. Flash point 168 °F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, and to make other chemicals.

名称と識別子

優先名称
Butyl Lactate
IUPAC
butyl 2-hydroxypropanoate
現地名
乳酸ブチル
英語名
Butyl lactate
分子式
C7H14O3
分子量
146.18

名称と別名

BUTYL LACTATEButyl 2-hydroxypropanoate138-22-7n-Butyl lactatePropanoic acid, 2-hydroxy-, butyl esterLactic acid, butyl ester2-Hydroxypropanoic acid butyl esterButylester kyseliny mlecneButyl alpha-hydroxypropionateFEMA No. 2205DTXSID70421960UI63W814U
名称をさらに表示
乳酸ブチル2-ヒドロキシプロパン酸ブチル2-ヒドロキシプロピオン酸ブチル乳酸n-ブチルDL乳酸ブチル乳酸nブチル乳酸 n-ブチル乳酸ノルマル‐ブチル乳酸N‐ブチルブチル 2-ヒドロキシプロパノアート乳酸ノルマル-ブチルFEMA 22052-Propanoic AcidPropanoicacid,2-hydroxy-,butylesterButylLactate>butyl DL-lactateLactic acid butylButyl lactate 98%
NSC-6533DTXCID5022196RefChem:122266205-316-4Butyllactate(+/-)-Butyl lactateNSC 6533Butyl L-lactate

データベース識別子

CAS
138-22-7
PubChem CID
8738
DTXSID
DTXSID7042196
ChEMBL
CHEMBL3183988
ChEBI
CHEBI:169137
UNII
0UI63W814U
EC Number
205-316-4
Nikkaji
J39.933G

物性

構造計算による物性

XLogP
1.1
極性表面積
46.5 Ų
水素結合供与体数
1
水素結合受容体数
3
回転可能結合数
5
重原子数
10

実験および物理化学的性質

Chemical ClassesFlammable agents - 2nd degree
SolventsSolvents -> Esters (<C12)
Cosmetics · 2 件

Cosmetic ingredients (Butyl Lactate) -> CIR (Cosmetic Ingredient Review)

Solvent

FragrancesFragrance Ingredient (Butyl lactate) -> IFRA transparency List
OdorMild, transient odor
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

物理化学的性質

融点
-28 °C · -28 °C (lit.)
沸点
185 · 185-187 °C (lit.)
比重(密度)
0.984 g/mL · 0.984 g/mL at 25 °C (lit.)
蒸気密度
5.04 · 5.04 (vs air)
蒸気圧
0.4 mm · 0.4 mm Hg ( 20 °C)
屈折率
20 · n20/D 1.421(lit.)

化学的性質

化学的特性Butyl lactate has a faintly sweet, pleasant odor with buttery, creamy, milky, sweet, mushroom undertones. Two optically active and one racemic form of butyl lactate are known.

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 0.3% (5 of 1950) of reports.

Danger

H315 (98.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 1950 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

危険有害性情報

Regulatory Information · 5 件

Chemical: Propanoic acid, 2-hydroxy-, butyl ester

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

Propanoic acid, 2-hydroxy-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 2-hydroxy-, butyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

n-Butyl lactate: 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.)

Other Safety InformationIMAP assessments - Propanoic acid, 2-hydroxy-, butyl ester: Human health tier I assessment
DOT LabelCombustible Liquid
Fire HazardsCombustible. Extinguish with dry chemical, CO2, or alcohol foam. Use water spray to "knock down" vapors and cool exposed containers. (USCG, 1999)
Fire PotentialFlammable when exposed to heat or flame
Health HazardsVAPOR: Headache, coughing, possible sleepiness, nausea or vomiting, or dizziness may result. LIQUID: Irritating to skin and eyes. (USCG, 1999)

安全と保護具

Fire FightingExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
First Aid · 2 件

Excerpt from NIOSH Pocket Guide for n-Butyl lactate:

(General first aid procedures)

Fire Fighting Procedures · 4 件

Extinguishing methods: Alcohol Foam

If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide.

Use alcohol foam, foam, carbon dioxide, dry chemical.

Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Special protective equipment for fire-fighters: Wear self contained breathing apparatus for fire fighting if necessary.

Storage ConditionsKeep container tightly closed in a dry and well-ventilated place.
Cleanup Methods · 1 件

Personal precautions: Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Environmental precautions: Do not let product enter drains. Methods and materials for containment and cleaning up: Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed containers for disposal.

Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

毒性情報

Body Burdenn-Butyl lactate was detected in expired air at a rate of 3.4 ug/hr of 1 of 8 male subjects, median age of 38(1).
Target OrgansEyes, skin, respiratory system, central nervous system
Ecotoxicity Values · 4 件

EC50; Species: Pseudokirchneriella subcapitata (Green Algae, 1x10+4 cells/mL); Conditions: freshwater, static, 20 °C, pH 8.0; Concentration: 329000 ug/L for 72-96 hr; Effect: decreased population biomass /formulation, 97% purity/

EC50; Species: Pseudokirchneriella subcapitata (Green Algae, 1x10+4 cells/mL); Conditions: freshwater, static, 20 °C, pH 8.0; Concentration: 929000 ug/L for 72-96 hr (95% confidence interval: 881000-980000 ug/L); Effect: decreased population growth rate /formulation, 97% purity/

EC50; Species: Daphnia magna (Water Flea); Conditions: freshwater, static; Concentration: 320000 ug/L for 48 hr (95% confidence interval: 320000-399000 ug/L); Effect: intoxication, decreased mobility /formulation, 97% purity/

LC50; Species: Danio rerio (Zebra Danio); Conditions: freshwater, static; Concentration: 75000 ug/L for 96 hr (95% confidence interval: 56000-10000 ug/L) /formulation, 97% purity/

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that n-butyl lactate is expected to have very high mobility in soil(SRC). Volatilization of n-butyl lactate from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.0X10-6 atm-cu m/mole(SRC), based upon its vapor pressure, 0.40 mm Hg(3), and water solubility, 3.846X10+4 mg/L(4). n-Butyl lactate is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(3). Using the Closed Bottle test, n-butyl lacate exhibited 22-39% degradation in 5 days(5), suggesting that biodegradation may be an important environmental fate process in soil(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that n-butyl lactate is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 2.0X10-6 atm-cu m/mole(SRC), derived from its vapor pressure, 0.40 mm Hg(4), and water solubility, 3.846X10+4 mg/L(5). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 23 and 170 days, respectively(SRC). According to a classification scheme(6), an estimated BCF of 3(SRC), from an estimated log Kow of 0.80(7) and a regression-derived equation(8), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Using the Closed Bottle test, n-butyl lacate exhibited 22-39% degradation in 5 days(9), suggesting that biodegradation may be an important environmental fate process in water(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), n-butyl lactate, which has a vapor pressure of 0.4 mm Hg at 20 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase n-butyl lactate is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 1.5 days(SRC), calculated from its rate constant of 7.0X10-12 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). n-Butyl lactate does not contain chromophores that absorb at wavelengths >290 nm(4), and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure Routesinhalation, ingestion, skin and/or eye contact

法規制情報

FIFRA Requirements · 1 件

Unless specifically excluded, residues resulting from the use of the following substances as either an inert or an active ingredient in a pesticide chemical formulation, including antimicrobial pesticide chemicals, are exempted from the requirement of a tolerance under /Federal food, Drug, and Cosmetic Act/ (FFDCA) section 408, if such use is in accordance with good agricultural or manufacturing practices. Lactic acid, n-butyl ester is included on this list.

安全データ

OEB
A
OEL
TWA: 5 ppm (25 mg/m3)
wgk
2
tsca
TSCA listed
rtecs
OD4025000
hs_code
29155090

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Uses · 4 件

CIR ingredient: Butyl Lactate

Used as a solvent for paints, dyes, polymers, etc.; [ACGIH]

Painting (Solvents) [Category: Paint]

Solvent for nitrocellulose, ethyl cellulose, oils, dyes, natural gums, many synthetic polymers, lacquers, varnishes, inks, stencil pastes, antiskinning agent, chemical (intermediate), perfumes, dry-cleaning fluids, adhesives.

U.S. Production · 2 件

2023: 35,000 lb

Production volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#7736]

Industry UsesFragrance
Methods of Manufacturing... Esterification of lactic acid and the respective alcohol.
Formulations/Preparations · 2 件

Grade: Technical, 95% min.

The commercial grade contains condensation products and its physical and chemical properties will vary

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Cosmetics -> Solvent

応用分野 · 5 件

用途香料、溶剤、洗浄剤、合成中間体、高沸点溶剤

用途エチルセルロース等の溶剤、有機合成原料(医薬、農薬)、香料原料。

天然物の起源Reported found in cognac, cider and white wine.

使用n-Butyl lactate is used as a food and feed additive.

一般的な説明A clear colorless liquid with a mild odor. Flash point 168°F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, and to make other chemicals.

調製方法 · 2 件

n-Butyl lactate may be prepared via esterification of lactic acid and n-butyl alcohol.

製造方法The racemic d-form is prepared by reacting zinc ammonium l-lactate with n-butyl alcohol in the presence of concentrated H2SO4; the l-form is prepared by reacting zinc ammonium d-lactate with n-butyl alcohol in the presence of HCl; the racemic form is prepared by several methods, one being from calcium or sodium lactate and n-butyl alcohol in benzene in the presence of H2SO4, with subsequent azeotropic distillation of the mixture.

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [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]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

補足説明

定義本品は、乳酸(*)とブタノール(*)のエステルであり、次の化学式で表される。参照表示名称:乳酸, ブタノール

関連反応

11 件

関連ノート

読み込み中…