基本情報
- 標準SMILES
CCCCOC(=O)CCCCC(=O)OCCCC- InChIKey
XTJFFFGAUHQWII-UHFFFAOYSA-N- 分子式
- C14H26O4
- 平均分子量
- 258.35 g/mol
- 単同位体質量
- 258.18310931
名称と識別子
- 優先名称
- Dibutyl Adipate
- IUPAC
- dibutyl hexanedioate
- 現地名
- アジピン酸ジブチル
- 英語名
- Dibutyl adipate
- 分子式
- C14H26O4
- 分子量
- 258.35
名称と別名
DIBUTYL ADIPATE105-99-7Dibutyl hexanedioateDi-n-butyl adipateHexanedioic acid, dibutyl esterCetiol BDTXSID2021866F4K100DXP3SABODERM DBANSC-8086DTXCID901866203-350-4
名称をさらに表示
アジピン酸ジブチルジブチル=アジパート実験動物用ダニ忌避剤3ヘキサン二酸ジブチルジブチルアジペトジブチルアジペ-トADIPIC ACID DI-N-BUTYL ESTERHexanedioic acid dibutyl esterDibutyl adipate ISO 9001：2015 REACH3pscetiolb
RefChem:132929Butyl adipateExperimental tick repellent 3Adipic acid dibutyl ester3 PSAdipic acid, dibutyl esterExperimental tick repellent 3PSDibutyl adipinate
データベース識別子
- CAS
105-99-7- PubChem CID
- 7784
- DTXSID
DTXSID2021866- ChEMBL
CHEMBL3188143- ChEBI
CHEBI:34686- UNII
- F4K100DXP3
- EC Number
- 203-350-4
- Nikkaji
- J5.048B
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 52.6 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 13
- 重原子数
- 18
- 形式電荷
- 0
- 複雑度
- 202
実験および物理化学的性質
LogP4.17
DensityRelative density (water = 1): 0.96
SolubilitySolubility in water, g/100ml at 25 °C: 0.0035 (very poor)
Flash Point113 °C c.c.
Boiling Point183 °C
Melting Point-38 °C
Vapor DensityRelative vapor density (air = 1): 8.9
Vapor PressureVapor pressure, Pa at 25 °C: 0.021
Physical DescriptionCOLOURLESS LIQUID.
Kovats Retention Index
1731.6；1731；1754；1731；1727；1727；1733；1734；1734；1734；1730；1732
1766
Collision Cross Section180.8 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2021866]
物理化学的性質
- 融点
- -32 °C · -32 °C
- 沸点
- 305 °C · 305 °C (lit.)
- 比重(密度)
- 0.962 g/mL · 0.962 g/mL at 25 °C (lit.)
- 蒸気圧
- 0.021 Pa · 0.021Pa at 25℃
- 屈折率
- 20 · n20/D 1.436(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- クロロホルム、メタノール（微量）
- 外見
- 油
- 色
- 無色
- 水溶解度
- 35 mg/L · 35mg/L at 25℃
- 化粧品成分の機能
- 溶媒皮膚コンディショニング剤 - 保湿剤スキンコンディショニング可塑剤フィルム形成
- InChI
- 1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
- InChIKey
- XTJFFFGAUHQWII-UHFFFAOYSA-N
- SMILES
- CCCCOC(=O)CCCCC(=O)OCCCC
- LogP
- 4.007 · 4.007 (est)
- CAS データベース
- 105 · 105-99-7(CAS DataBase Reference)
- NISTの化学物質情報
- Hexanedioic acid, dibutyl ester(105-99-7)
- EPAの化学物質情報
- Dibutyl adipate (105-99-7)
化学的性質
化学的特性It exists as a liquid between its pour point (-32.4 °C) and boiling point (165 °C at 10 mmHg). Its flash point is greater than 230F. Dibutyl adipate is soluble in alcohol and ether and insoluble in water.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 84.9% (146 of 172) of all reports.
H411 (14.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 172 reports by companies from 5 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 146 of 172 reports by companies.；There are 3 notifications provided by 26 of 172 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: Hexanedioic acid, dibutyl ester
Hexanedioic acid, 1,6-dibutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic acid, 1,6-dibutyl 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)
Status: Active Update: 07-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/5939
Dibutyl adipate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Fire HazardsCombustible.
UN ClassificationUN Hazard Class: 9; UN Pack Group: III
EPA Safer ChemicalChemical: Di-n-butyl adipate； Green circle - The chemical has been verified to be of low concern based on experimental and modeled data.
Hazard Classes and Categories
Aquatic Chronic 2 (14.5%)
Reproductive toxicity - Category 2；Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2
安全と保護具
Fire FightingUse water spray, dry powder.
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.
Safe StorageSeparated from strong oxidants and strong acids. Provision to contain effluent from fire extinguishing. Store in an area without drain or sewer access.
Spillage DisposalPersonal protection: protective gloves. Do NOT let this chemical enter the environment. Collect leaking liquid in sealable containers. Carefully collect remainder. Then store and dispose of according to local regulations.
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames.
Inhalation RiskEvaporation at 20 °C is negligible; a nuisance-causing concentration of airborne particles can, however, be reached quickly on spraying.
Skin PreventionProtective gloves.
Exposure PreventionPREVENT GENERATION OF MISTS!
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation.
Effects of Short Term ExposureThe substance is mildly irritating to the skin.
毒性情報
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Signs and Symptoms
Cough.
Redness.
ICSC Environmental DataThe substance is toxic to aquatic organisms. It is strongly advised not to let the chemical enter into the environment.
法規制情報
Regulatory Information
Chemical: Hexanedioic acid, dibutyl ester
Hexanedioic acid, 1,6-dibutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic acid, 1,6-dibutyl 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)
Status: Active Update: 07-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/5939
Dibutyl adipate: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- AV0900000
- ridadr
- 3082
- 毒性
- LD50 oral in rat: 12900mg/kg
- hs_code
- 29171200
- risk_code
- 36/37/38
- 化審法
- (2)-861, (2)-879
- 消防法
- 危-4-3-III
- safety_code
- 26-36/37/39-24/25
- hazard_class
- 9
- packing_group
- III
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
Uses
CIR ingredient: Dibutyl Adipate
Plastics -> Typical concentration range in plastic materials -> 10.0 - 35.0%
U.S. Production2023: <50,000 lb；2022: <50,000 lb；2021: <50,000 lb；2020: <50,000 lb
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
Plastics -> Polymer Type -> PUR; PVC (soft)
Plastics -> Plasticisers
Cosmetics -> Plasticiser; Emollient; Film forming
General Manufacturing InformationHexanedioic acid, 1,6-dibutyl ester: ACTIVE
応用分野
用途プラスチック添加剤（可塑剤）、印刷インキ、ゴム添加
使用Dibutyl adipate is used in cosmetic formulations as a plasticizer, a skin-conditioning agent, and a solvent .
一般的な説明Dibutyl adipate (DBA) is a plasticizer and a skin conditioning agent in cosmetics that is a mixture of a diester of butyl alcohol and adipic acid. It is soluble in water and organic solvents and does not absorb radiation in the ultraviolet region.
上流・下流製品情報
上流原料
補足説明
定義本品は、アジピン酸(*)とブタノール(*)のジエステルであり、次の化学式で表される。参照表示名称：アジピン酸, ブタノール
関連反応
2 件
関連ノート
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