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化工社化工社 化学情報印刷レポート · 研究参考用
HCID 8946作成日：2026年10月27日

2,2,4-トリメチル-1,3-ペンタンジオール

2,2,4-トリメチル-1,3-ペンタンジオール · TMPD【アルコール】 · 2,2,4-トリメチルペンタン-1,3-ジオール · 2,2,4-トリメチル-1,3-ペンタンジオール, 94% · TRIMETHYL-1,3-PENTANEDIOL · TMPD GLYCOL · tmpd(alcohol) · UNII:WT1X081P0L

https://huagongshe.com/ja/chemical/8946

2,2,4-トリメチル-1,3-ペンタンジオール の分子構造式

識別子と物理属性

CAS No.144-19-4
分子式C8H18O2
平均分子量146.23 g/mol
単同位体質量146.13067981 g/mol
SMILESCC(C)C(O)C(C)(C)CO
InChIKeyJCTXKRPTIMZBJT-UHFFFAOYSA-N
PubChem CID8946
ChEMBLCHEMBL3184961
ChEBICHEBI:229396
EC No.205-619-1
DTXSIDDTXSID8027113
現地名2,2,4-トリメチル-1,3-ペンタンジオール

化学・物理的性質

XLogP1.4
極性表面積40.5
水素結合供与体数2
水素結合受容体数2
回転可能結合数3
重原子数10
形式電荷0
複雑度97
密度0.937 AT 15 °C/15 °C0,937 g/cm3
Color/Form(96% PURE) WHITE SOLIDPLATES FROM BENZENE
溶解度SOL IN HOT BENZENE(96% PURE) SOL IN ACETONESOL IN ALC, ETHERWater solubility= 19,000 mg/l at 25 °Cクロロホルム、メタノール31.5g/L at 20℃
引火点113 °C235 °F (113 °C) (OPEN CUP)>230 °F
沸点234 °C @ 737 MM HG232 °C (lit.)
融点51-52 °C50-53 °C (lit.)
蒸気圧0.01 [mmHg]0.314Pa at 20℃
屈折率INDEX OF REFRACTION: 1.4513 @ 15 °C/DSADTLER REFERENCE NUMBER: 6527 (IR, PRISM)
Heat of Combustion-5050 kJ/mol
Physical DescriptionLarge CrystalsLiquidWhite solid[HSDB] Fine white crystals[MSDSonline]
Kovats Retention Index1156.61980
自然発火温度655 °F (346 °C)
貯蔵条件Sealed in dry,Room Temperature
外観・状態個体
pKa（酸解離定数）14.81±0.20(Predicted)
色オフホワイト
BRN1698098
ヘンリー定数2.2×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
化粧品成分の機能溶媒
InChI1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3
InChIKeyJCTXKRPTIMZBJT-UHFFFAOYSA-N
SMILESCC(C)C(O)C(C)(C)CO
LogP（分配係数）1.25 at 22℃
CAS データベース144-19-4(CAS DataBase Reference)
NISTの化学物質情報1,3-Pentanediol, 2,2,4-trimethyl-(144-19-4)
EPAの化学物質情報2,2,4-Trimethyl-1,3-pentanediol (144-19-4)

化学的特性

2,2,4-Trimethyl-1,3-pentanediol is a somewhat volatile liquid.

安全性と法規制

GHS 分類This chemical does not meet GHS hazard criteria for 2% (5 of 244) of reports.WarningH302 (18.4%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (17.2%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (96.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (59.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 244 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 5 of 244 reports by companies.There are 7 notifications provided by 239 of 244 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.
規制情報Chemical: 1,3-Pentanediol, 2,2,4-trimethyl-1,3-Pentanediol, 2,2,4-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Pentanediol, 2,2,4-trimethyl- 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: 20-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/161491,3-Pentanediol, 2,2,4-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
火災の可能性FIRE HAZARD: SLIGHT, WHEN EXPOSED TO HEAT OR FLAME.
有害性の概要Emergency treatment: irritants[HSDB] In lethal-dose feeding studies, causes ataxia in mice and convulsions in rats[RTECS] An irritant[MSDSonline]

用途

使用

Main uses of 2,2,4-Trimethyl-1,3-pentanediol are as a component of polyester resins used in food packaging and as an insect repellent. Industrial exposure is likely to be by direct contact with the liquid. Vapors or mists may be encountered under some conditions.

製法・合成法

調製方法

2,2,4-Trimethyl-1,3-pentanediol is made by reacting isobutyryl chloride with ethyl isobutyrate.

EPA Safer Chemical
Chemical: 2,2,4-Trimethyl-1,3-pentanediolYellow triangle - The chemical has met Safer Choice Criteria for its functional ingredient-class, but has some hazard profile issues. Specifically, a chemical with this code is not associated with a low level of hazard concern for all human health and environmental endpoints. (See Safer Choice Criteria). While it is a best-in-class chemical and among the safest available for a particular function, the function fulfilled by the chemical should be considered an area for safer chemistry innovation.
NFPA Hazard Classification0 - Materials that, under emergency conditions, would offer no hazard beyond that of ordinary combustible materials.1 - Materials that must be preheated before ignition can occur. Materials require considerable preheating, under all ambient temperature conditions, before ignition and combustion can occur.0 - Materials that in themselves are normally stable, even under fire conditions.
Hazard Classes and CategoriesAcute Tox. 4 (18.4%)Skin Irrit. 2 (17.2%)Eye Irrit. 2 (96.3%)STOT SE 3 (59.4%)
Hazardous Reactivities and IncompatibilitiesCAN REACT WITH OXIDIZING MATERIALS.
消火手順To fight fire: carbon dioxide, fog, mist, dry chemical.
保管条件MATERIALS WHICH ARE TOXIC AS STORED OR WHICH CAN DECOMPOSE INTO TOXIC COMPONENTS ... SHOULD BE STORED IN A COOL WELL VENTILATED PLACE, OUT OF THE DIRECT RAYS OF THE SUN, AWAY FROM AREAS OF HIGH FIRE HAZARD, AND SHOULD BE PERIODICALLY INSPECTED. INCOMPATIBLE MATERIALS SHOULD BE ISOLATED ... .
体内負荷2,2,4-Trimethyl-1,3-pentanediol was qualitatively detected in 1 of 12 samples of human milk collected from volunteers in Bayonne, NJ, Jersey City, NJ, Bridgeville, PA, and Baton Rouge, LA(1).
環境中動態TERRESTRIAL FATE: An estimated Koc value of 19(1,SRC) suggests that 2,2,4-trimethyl-1,3-pentanediol will leach readily in soil(SRC).AQUATIC FATE: Volatilization from water is slowthe volatilization half-lives from a model environmental river (1 meter deep) and model pond have been estimated to be 62 days and 1.84 years, respectively(1-2). Aquatic hydrolysis, bioconcentration and adsorption to sediment are not expected to be important fate processes(SRC).ATMOSPHERIC FATE: Based upon an estimated vapor pressure of 0.0171 mm Hg at 25 °C(1), 2,2,4-trimethyl-1,3-pentanediol is expected to exist almost entirely in the vapor-phase in the ambient atmosphere(2,SRC). It is degraded readily in the ambient atmosphere by reaction with photochemically produced hydroxyl radicals with an estimated half-life of about 22 hr(3,SRC).
有害作用Neurotoxin - Other CNS neurotoxin
Milk Concentrations2,2,4-Trimethyl-1,3-pentanediol was qualitatively detected in 1 of 12 samples of human milk collected from volunteers in Bayonne, NJ, Jersey City, NJ, Bridgeville, PA, and Baton Rouge, LA(1).
Effluent Concentrations2,2,4-Trimethyl-1,3-pentanediol was qualitatively detected in water samples collected from an advanced waste treatment facility in Orange County, CA on Feb 3, 1976(1).
Soil Adsorption/MobilityBased upon a water solubility of 19,000 mg/L at 25 °C(1), the Koc for 2,2,4-trimethyl-1,3-pentanediol can be estimated to be 19 from a regression-derived equation(2,SRC). This Koc value suggests that 2,2,4-trimethyl-1,3-pentanediol has very high soil mobility(3).
Atmospheric ConcentrationsURBAN/SUBURBAN: 2,2,4-Trimethyl-1,3-pentanediol was detected in 3 indoor air samples at an average conc of 1.54 ppb (sampling site and date not reported)(1).
Artificial Pollution Sources2,2,4-Trimethyl-1,3-pentanediol's use as an intermediate in the manufacture of resins, polyesters, elastomers, polyols and foams(1) could result in its release to the environment through wastewater effluents. Use as a solvent in printing inks(1) could result in evaporation to the atmosphere(SRC).
Environmental BiodegradationData specific to the biodegradation of 2,2,4-trimethyl-1,3-pentanediol in mixed cultures were not available(SRC), although 2,2,4-trimethyl-1,3-pentanediol was shown to biodegrade in one pure culture (Pseudomonas aeruginosa) study(1).
Environmental BioconcentrationBased upon a water solubility of 19,000 mg/L at 25 °C(1), the BCF for 2,2,4-trimethyl-1,3-pentanediol can be estimated to be 2.4 from a regression-derived equation(2). This BCF value suggests that bioconcentration in aquatic organisms is not an important environmental fate process(SRC).
Volatilization from Water/SoilThe Henry's Law constant for 2,2,4-trimethyl-1,3-pentanediol can be estimated to be 7.16X10-7 atm-cu m/mole at 25 °C using a structure estimation method(1,SRC). This value of Henry's Law constant indicates very slow volatilization from water(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep flowing 1 m/sec with a wind velocity of 3 m/sec) can be estimated to be about 62 days(2,SRC). Volatilization half-life from a model environmental pond can be estimated to be about 1.84 years(3,SRC).
Environmental Abiotic DegradationThe rate constant ofr the vapor-phase reaction of 2,2,4-trimethyl-1,3-pentanediol with photochemically produced hydroxyl radicals has been estimated to 1.72X10-11 cu cm/molecule-sec at 25 °C which corresponds to an atmospheric half-life of about 22 hrs at an atmospheric concn of 5X10+5 hydroxyl radicals per cu cm(1,SRC). Glycols are generally resistant to aqueous environmental hydrolysis(2)therefore, aqueous hydroylsis is not expected to be an important environmental fate process for 2,2,4-trimethyl-1,3-pentanediol(SRC).
水環境危害等級（WGK）1
TSCA 収載状態TSCA listed
RTECS 番号SA1400000
毒性guinea pig,LD50,oral,2gm/kg (2000mg/kg),Toxicology and Applied Pharmacology. Vol. 29, Pg. 87, 1974.
税関コード2905.39.9000
危険文句（R）36/37/38
化審法(2)-240
危険表示Xi
安全措置（S）26-37/39
危険等級Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
貯蔵分類11 - Combustible Solids
有害物質データ144-19-4(Hazardous Substances Data)