三戊酸甘油酯 | 620-68-8

• 物质功能分类: 医药中间体 - 杂环化合物 - 酯类 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 甘油脂
• 中文名称: 三戊酸甘油酯
• 中文别名: 三戊精；1,2,3-三戊酰甘油
• 英文名称: glycerol tripentanoate
• 英文别名: glyceryl trivalerate；1,2,3-tris-valeryloxy-propane；1,2,3-Tris-valeryloxy-propan；Glycerintrivalerat；Tributyrin；propane-1,2,3-triyl trivalerate；Glycerol trivalerate；2,3-di(pentanoyloxy)propyl pentanoate
• CAS: 620-68-8
• 化学式: C₁₈H₃₂O₆
• 分子量: 344.448
• InChiKey: PZJLFHDNXGAZHU-UHFFFAOYSA-N

物化性质

• 沸点：
  386.9±9.0 °C(Predicted)
• 密度：
  1.002 g/mL at 20 °C (lit.)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  24
• 可旋转键数：
  17
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.833
• 拓扑面积：
  78.9
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2915900090
• WGK Germany：
  3

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : Glycerol trivalerate
CAS-No. : 620-68-8
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
Not a hazardous substance or mixture according to EC-directives 67/548/EEC or 1999/45/EC.
Label elements
The product does not need to be labelled in accordance with EC directives or respective national laws.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : 1,2,3-Trivalerylglycerol
Trivalerin
Formula : C18H32O6
Molecular Weight : 344,44 g/mol

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Section 4. FIRST AID MEASURES
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
Most important symptoms and effects, both acute and delayed
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Avoid breathing vapors, mist or gas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Keep in suitable, closed containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Normal measures for preventive fire protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
Use equipment for eye protection tested and approved under appropriate government standards
such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
impervious clothing, The type of protective equipment must be selected according to the
concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection not required. For nuisance exposures use type OV/AG (US) or type ABEK
(EU EN 14387) respirator cartridges. Use respirators and components tested and approved under
appropriate government standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: clear, viscous, liquid
Colour: colourless
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density 1,002 g/mL at 20 °C
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
no data available
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation
May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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Section 15. REGULATORY INFORMATION
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
no data available

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Section 16. OTHER INFORMATION
Further information
Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  三戊酸甘油酯 在 C₁₆H₂₅N₃O₂S 作用下， 以 甲醇 为溶剂， 反应 24.0h， 以99%的产率得到戊酸甲酯
  参考文献：
  名称：

  用于（反式）酯化的酰胺/两性两性离子催化剂：在生物柴油合成中的应用

  摘要：

  已经开发了一类基于酰胺阴离子/亚胺阳离子电荷对的两性离子有机催化剂。两性离子易于通过使氮丙啶与氨基吡啶反应来制备。它们催化地适用于酯交换和脱水酯化。机理研究表明，酰胺阴离子和亚胺阳离子在活化反应伙伴方面具有协同作用，亚胺阳离子部分通过非经典氢键与羰基底物相互作用。该反应可在温和条件下用于大规模合成生物柴油。

  DOI：

  10.1021/acscatal.9b01959
• 作为产物：
  描述：

  甘油 、 正戊酸 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 生成 三戊酸甘油酯
  参考文献：
  名称：

  1H-Nuclear magnetic resonance spectroscopic studies of saturated, acetylenic and ethylenic triacylglycerols

  摘要：

  DOI：

  10.1016/0009-3084(95)02463-s

文献信息

• [EN] GEL FORMULATIONS FOR ENHANCING THE EFFECT OF RADIOTHERAPY<br/>[FR] FORMULATIONS DE GEL POUR AMÉLIORER L'EFFET DE RADIOTHÉRAPIE
  申请人：UNIV DENMARK TECH DTU

  公开号：WO2016079331A1

  公开（公告）日：2016-05-26

  The present invention relates to a composition comprising: a. non-water soluble carbohydrates b. a contrast agent for imaging, wherein at least 60% of the contrast agent remains within 10 cm from the injection site after 24h, for use in local co-administration into a human or animal body, and wherein the composition is a liquid before administration into the human or animal body and increases in viscosity by more than 1,000 centipoise (cP) after administration.

  本发明涉及一种包含以下成分的组成物：a. 非水溶性碳水化合物 b. 成像的对比剂，其中至少60%的对比剂在24小时后保持在注射部位10厘米范围内，用于在人体或动物体内局部共同给药，并且该组成物在给药前为液态，在给药后在粘度上增加超过1,000厘泊（cP）。
• [EN] GEL FORMULATIONS FOR IMPROVING IMMUNOTHERAPY<br/>[FR] FORMULATIONS DE GEL PERMETTANT D'AMÉLIORER L'IMMUNOTHÉRAPIE
  申请人：UNIV DENMARK TECH DTU

  公开号：WO2016079332A1

  公开（公告）日：2016-05-26

  The present invention relates to a composition for use as controlled release of at least one active pharmaceutical ingredient that modulates an immunogenic response in a human or animal body, said composition comprising non-water soluble carbohydrates and wherein the composition is a liquid before administration into the human or animal body and increases in viscosity by more than 1,000 centipoise (cP) after administration.

  本发明涉及一种用作控制释放至少一种活性药物成分的组合物，该活性药物成分调节人体或动物体内的免疫应答，所述组合物包括非水溶性碳水化合物，并且在进入人体或动物体内之前是液体，在给药后粘度增加超过1,000厘泊（cP）。
• [EN] PALPABLE MARKER COMPOSITION<br/>[FR] COMPOSITION DE MARQUAGE PALPABLE
  申请人：UNIV DENMARK TECH DTU

  公开号：WO2017198858A1

  公开（公告）日：2017-11-23

  The present invention relates to a palpable marker composition comprising non-water soluble carbohydrates, wherein at least 50% of the non-water soluble carbohydrates are carbohydrates selected from derivatives of lactose, maltose, trehalose, raffinose, glucosamine, galactosamine, lactosamine, or derivatives of disaccharides with at least two pyranose saccharide units, trisaccharides, tetrasaccharides, or mixtures thereof, and wherein the composition is a liquid before administration into the human or animal body and increases in viscosity by more than 50,000 centipoise (cP) after administration, for use for identifying and/or locating a non palpable tumor. In one embodiment the composition the composition is a liquid before administration into the human or animal body that increases in viscosity by more than 500,000 centipoise (cP) after administration into the human or animal body. In another embodiment the composition is a liquid before administration and has the ability to transform into a crystalline or amorphous solid after administration.

  本发明涉及一种可触及标记剂组合物，包括非水溶性碳水化合物，其中至少50％的非水溶性碳水化合物是从乳糖衍生物、麦芽糖、海藻糖、蔗糖、氨基葡萄糖、氨基半乳糖、氨基乳糖或至少有两个吡喃糖单元的二糖衍生物、三糖、四糖或其混合物中选择的碳水化合物，并且在进入人体或动物体内之前是液体，并在进入后的粘度增加了超过50,000厘泊（cP），用于识别和/或定位不可触及的肿瘤。在一个实施例中，该组合物在进入人体或动物体内之前是液体，在进入人体或动物体后的粘度增加了超过500,000厘泊（cP）。在另一个实施例中，该组合物在进入前是液体，并且具有在进入后转变为结晶或无定形固体的能力。
• [EN] GEL FORMULATIONS FOR LOCAL DRUG RELEASE<br/>[FR] FORMULATIONS DE GEL POUR UNE LIBÉRATION LOCALE DE MÉDICAMENTS
  申请人：UNIV DENMARK TECH DTU

  公开号：WO2016079330A1

  公开（公告）日：2016-05-26

  The present invention relates to a composition comprising non-water soluble carbohydrates, wherein at least 50% of the non-water soluble carbohydrates are carbohydrates selected from derivatives of lactose, maltose, trehalose, raffinose, glucosamine, galactosamine, lactosamine, or derivatives of disaccharides with at least two pyranose saccharide units, trisaccharides, tetrasaccharides, or mixtures thereof, and wherein the composition is a liquid before administration into the human or animal body and increases in viscosity by more than 1,000 centipoise (cP) after administration, for use as a medicament.

  本发明涉及一种包含非水溶性碳水化合物的组合物，其中至少50％的非水溶性碳水化合物是从乳糖、麦芽糖、海藻糖、蔗糖、葡萄糖胺、半乳糖胺、乳糖胺或至少有两个吡喃糖单元的二糖衍生物、三糖、四糖或它们的混合物中选择的碳水化合物，其中该组合物在进入人体或动物体内之前是液体，并在给药后黏度增加超过1,000厘泊（cP），用作药物。
• [EN] DISSACHARIDE FORMULATIONS FOR CONTROLLED DRUG RELEASE<br/>[FR] FORMULATIONS DE DISACCHARIDES POUR LA LIBÉRATION CONTRÔLÉE DE MÉDICAMENTS
  申请人：UNIV DENMARK TECH DTU

  公开号：WO2020249801A1

  公开（公告）日：2020-12-17

  The present invention relates to a composition comprising non-water soluble dissacharides and oil, a solvent and at least one pharmaceutical ingredient, wherein the composition contains at least two compounds selected from saccharides and lipid oils such as lactose octabenzoate Methyl hepta-O-isobutyryl-α,β-lactoside, α,β-Lactose octa para-iodobenzoate, 3-iodobenzyl hepta-O-isobutyryl-α,β-lactoside, lactose octapropionate, lactose octaisobutyrate, sucrose octabenzoate, glycerol trihexanoate, Glycerol trioctanoate, Glycerol tridecanoate, Lipiodol, ethyl myristate, ethyl palmitate, ethyl oleoate and wherein the composition is a liquid before administration into the human or animal body and increases in viscosity by more than 2,000 centipoise (cP) after administration.

  本发明涉及一种组合物，包括不溶于水的双糖和油、溶剂和至少一种药物成分，其中该组合物含有至少两种从糖类和脂肪油中选择的化合物，例如乳糖八苯甲酸酯、甲基庚烯基七-O-异丁酰-α，β-乳糖苷、α，β-乳糖八对碘苯甲酸酯、3-碘苯甲基七-O-异丁酰-α，β-乳糖苷、乳糖八丙酸酯、乳糖八异丁酸酯、蔗糖八苯甲酸酯、三己酸甘油酯、三辛酸甘油酯、三癸酸甘油酯、利碘油、肉豆蔻酸乙酯、棕榈酸乙酯、油酸乙酯，其中该组合物在注入人体或动物体内之前为液体，并在注入后黏度增加超过2,000厘泊（cP）。