스테아린산뷰틸

Butyl Stearate

HCID 31278CAS 123-95-5

기본 정보

표준 SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCCC
InChIKey
ULBTUVJTXULMLP-UHFFFAOYSA-N
분자식
C22H44O2
평균 분자량
340.6 g/mol
단동위원소 질량
340.33413065

개요

Butyl octadecanoate is a fatty acid ester that is the butyl ester of stearic acid. It has a role as an algal metabolite. It is functionally related to an octadecanoic acid.

이름 및 식별자

우선 이름
Butyl Stearate
IUPAC
butyl octadecanoate
현지명
스테아린산뷰틸
영어명
Butyl stearate
분자식
C22H44O2
분자량
340.58

이름 및 동의어

BUTYL STEARATE123-95-5Butyl octadecanoateN-Butyl stearateOctadecanoic acid, butyl esterKesscoflex BSKessco BSCn-Butyl octadecanoateButyl octadecylateStarfol BS-100Stearic acid, butyl esterRC plasticizer B-17
이름 더 보기
부틸옥타데칸산스테아릭산,부틸에스테르옥타데칸오익산,부틸에스테르테그에스테르부틸N-BUTYLSTEARATE부틸스테어산부틸스테아산뷰틸스테어산스테아린산뷰틸뷰틸스테어산부틸스테아레이트n-부틸스테아레이트BSFEMA 2214ButylstearatSTEARIC ACID BUTYL ESTERapex4groco5810Kessco BSkesscobsc
Tegester butyl stearateWickenol 122Witcizer 200Witcizer 201Emerest 2325Uniflex BYSGroco 5810APEX 4

데이터베이스 식별자

CAS
123-95-5、68154-28-9
PubChem CID
31278
DTXSID
DTXSID5027013
ChEBI
CHEBI:85983
UNII
6Y0AI5605C
EC Number
204-666-5
Nikkaji
J10.059E

물성

구조 계산 물성

XLogP
9.8
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
20
무거운 원자 수
24

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Stearates
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Cosmetics · 2건

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

Emollient

FragrancesFragrance Ingredient (Butyl stearate) -> IFRA transparency List
Odor · 2건

ODORLESS OR FAINTLY FATTY ODOR

FATTY FRUITY ODOR

TasteFATTY FRUITY TASTE

물리화학적 성질

녹는점
17 · 17-22 °C
끓는 점
220 °C · 220°C (25 mmHg)
밀도
0.861 g/mL · 0.861 g/mL at 20 °C(lit.)
굴절률
20 · n20/D 1.443
FEMA
2214 · 2214 | BUTYL STEARATE
인화점
25 °C · 25 °C

화학적 성질

Butyl stearate is a colorless or pale yellow oily liquid or low melting waxy solid. It has no odor or a faintly fatty odor. soluble in acetone, chloroform, soluble in ethanol, insoluble in water.

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 91.6% (901 of 984) of all reports.

Not Classified

Aggregated GHS information provided per 984 reports by companies from 8 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: Octadecanoic acid, butyl ester

Octadecanoic acid, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octadecanoic acid, 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)

Butyl stearate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Octadecanoic acid, butyl ester: Human health tier I assessment
Hazards SummarySafe to use as a flavoring agent in food; [JECFA] A moderate irritant on rabbit skin; [RTECS] Irritating to skin; [HSDB] May cause irritation; [MSDSonline] See STEARATES.
FDA Requirements · 3건

Butyl stearate is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.

Butyl stearate is an indirect food additive for use only as a component of adhesives.

Substances classified as plasticizers, when migrating from food-packaging material shall incl ... butyl stearate.

EPA Safer ChemicalChemical: Butyl stearate
FIFRA RequirementsButyl stearate is exempted from the requirement of a tolerance when used as a defoamer in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops only.

안전 및 보호

Fire Fighting ProceduresCARBON DIOXIDE, DRY CHEMICAL, FOG OR MIST.
Disposal Methods · 1건

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Allowable TolerancesButyl stearate is exempted from the requirement of a tolerance when used as a defoamer in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops only.
Threshold Limit Values (TLV) · 3건

8 hr Time Weighted Avg (TWA): 10 mg/cu m. /Stearates; does not include stearates of toxic metals/

Excursion Limit Recommendation: Excursions in worker exposure levels may exceed 3 times the TLV-TWA for no more than a total of 30 minutes during a work day, and under no circumstances should they exceed 5 times the TLV-TWA, provided that the TLV-TWA is not exceeded. /Stearates; does not include stearates of toxic metals/

A4; Not classifiable as a human carcinogen. /Stearates; does not include stearates of toxic metals/

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 39,000(SRC), determined from a structure estimation method(2), indicates that n-butyl stearate is expected to be immobile in soil(SRC). Volatilization of n-butyl stearate from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 0.038 atm-cu m/mole(SRC), using a fragment constant estimation method(3). However, adsorption to soil is expected to attenuate volatilization(SRC). n-Butyl stearate is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 5.8X10-6 mm Hg(4). n-Butyl stearate is expected to rapidly biodegrade in aerobic soils as suggested by the rapid biodegradation of structurally similar long-chain fatty acid esters(5-7).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 39,000(SRC), determined from a structure estimation method(2), indicates that n-butyl stearate is expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 0.038 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Volatilization half-lives for a model river and model lake are 5 hours and 7 days, respectively(SRC), using an estimation method(3). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column(SRC). The volatilization half-life from a model pond is estimated to be about 64 hours ignoring adsorption; when considering maximum adsorption the volatilization half-life increases to 12 months(5). According to a classification scheme(6), a estimated BCF of 3, from an estimated log Kow of 7.90(12) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low. n-Butyl stearate is expected to rapidly biodegrade in aerobic waters as suggested by the rapid biodegradation of structurally similar long-chain fatty acid esters(8-10). An estimated base-catalyzed second-order hydrolysis rate constant of 0.024 L/mole-sec(11,SRC) corresponds to half-lives of 9 and 1 years at pH values of 7 and 8, respectively(11).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), n-butyl stearate, which has a vapor pressure of 5.8X10-6 mm Hg at 25 °C(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase n-butyl stearate 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 15 hours(SRC) from its estimated rate constant of 2.6X10-11 cu cm/molecule-sec at 25 °C(3). Particulate-phase n-butyl stearate may be removed from the air by wet and dry deposition(SRC).

Toxicity Summary · 2건

The CIR Expert Panel concluded that the alkyl esters, listed subsequently, are safe in the present practices of use and concentration described in this safety assessment when formulated to be non-irritating.

Safe for use in cosmetics, with qualifications

Soil Adsorption/Mobility · 1건

Using a structure estimation method based on molecular connectivity indices(1), the Koc for n-butyl stearate can be estimated to be about 39,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that butyl stearate is expected to be immobile in soil.

Human Toxicity ExcerptsNONE OF ... /HIGHER MOL WT ALIPHATIC ESTERS/ IS KNOWN TO PRODUCE ANY ILL EFFECTS EITHER IN INDUSTRIAL HANDLING OR IN THEIR END USES. /ALIPHATIC ESTERS/
Artificial Pollution Sourcesn-Butyl stearate's production and use as a synthetic intermediate, plasticizer, and flavoring and in cosmetics, pharmaceuticals, lubricants, and coatings(1,2) may result in its release to the environment through various waste streams(SRC).
Environmental BiodegradationAEROBIC: By analogy to chemically similar long chain fatty acid esters that were rapidly degraded by mixed sewage sludge(1-3), n-butyl stearate is expected to rapidly biodegrade under aerobic conditions(SRC).

규제 정보

FDA Requirements · 3건

Butyl stearate is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.

Butyl stearate is an indirect food additive for use only as a component of adhesives.

Substances classified as plasticizers, when migrating from food-packaging material shall incl ... butyl stearate.

FIFRA RequirementsButyl stearate is exempted from the requirement of a tolerance when used as a defoamer in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops only.

안전 데이터

wgk
1
tsca
TSCA listed
rtecs
WI2900000
HS 번호
29157080
risk_code
36/37/38
hazard_code
Xi

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

Uses · 6건

CIR ingredient: Butyl Stearate

Used as a flavor and solvent for flavors; as plasticizer for cellulose acetate butyrate, cellulose nitrate, ethyl cellulose, polystyrene, and laminated fiber products; as lubricant in extrusion and molding of polyvinyl chloride; as emollient in creams, lotions, and lipsticks; as solvent, spreading agent, and softening agent in plastics, textiles, cosmetics, and rubber industries; to make leather cloth and leather varnishes; in polishes, special lubricants, and coatings; in carbon paper and inks; as damp-proofer for concrete; in propellants; as water proofing agent and defoamer; [HSBD]

Pulp and Paper Processing [Category: Industry]

DIRECT FOOD ADDITIVE AS SYNTHETIC FLAVOR.

PLASTICIZER FOR CELLULOSE ACETATE BUTYRATE, CELLULOSE NITRATE, ETHYL CELLULOSE, POLYSTYRENE; LUBRICANT IN EXTRUSION & MOLDING OF POLYVINYL CHLORIDE; EMOLLIENT IN CREAMS, LOTIONS, & LIPSTICKS.

SOLVENT FOR FLAVORS--BUTTER, BANANA.

U.S. Production · 4건

2023: 1,000,000 - <2,500,000 lb

(1972) 3.76X10+9 GRAMS

(1975) 2.71X10+9 GRAMS

(1988) 6,427,000 lb

Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesProcessing aids not otherwise specified
Methods of Manufacturing · 3건

Prepn from silver stearate and n-butyl iodide; from stearic acid and n-butanol.

BY TRANSESTERIFICATION OF GLYCERYL TRISTEARATE (TRISTEARIN) WITH N-BUTYL ALCOHOL.

Alcoholysis of stearin or esterification of stearic with butanol

Formulations/PreparationsGrades: Technical cosmetic, chemically pure.

응용 분야

출처Reported found in fresh apple and boiled mutton.

일반 설명Butyl stearate is a fatty acid ester, which has application in cosmetics, personal care products, and as an emollient in food industries.

제조 방법 · 1건

Butyl stearate is obtained by esterification of stearic acid and butanol, dealcoholization, washing with water and pressure filtration.By reacting silver state with n-butyl iodide at 100°C by transesterification of glyceryl tristearate (tristearin) with n-butyl alcohol.

상·하류 제품 정보

추가 설명

정의ChEBI: Butyl octadecanoate is a fatty acid ester that is the butyl ester of stearic acid. It has a role as an algal metabolite. It derives from an octadecanoic acid.

관련 반응

7건

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