基本情報
- CAS
10042-59-8- 標準SMILES
CCCCCC(CO)CCC- InChIKey
YLQLIQIAXYRMDL-UHFFFAOYSA-N- 分子式
- C10H22O
- 平均分子量
- 158.28 g/mol
- 単同位体質量
- 158.16706532
名称と識別子
- 優先名称
- 2-Propyl-1-heptanol
- IUPAC
- 2-propylheptan-1-ol
- 現地名
- 2-プロピル-1-ヘプタノール
- 英語名
- 2-Propyl-1-heptanol
- 分子式
- C10H22O
- 分子量
- 158.28
名称と別名
2-Propylheptan-1-ol10042-59-82-PROPYL-1-HEPTANOL2-Propylheptanol1-Heptanol, 2-propyl-2-Propylheptyl AlcoholDTXSID9029302BRN 1361442ROZ1V94YZKAI3-25311EINECS 233-126-1DTXCID309302
名称をさらに表示
2-プロピル-1-ヘプタノール2-プロピル-1-ヘプタノル2-プロピルヘプタン-1-オール2-PHPHO2-propyl-1-heptano2-propylheptane-1-ol
EC 233-126-14-01-00-01827 (Beilstein Handbook Reference)RefChem:4832632-n-Propyl-1-HeptanolMFCD00046768UNII-ROZ1V94YZK2-propyl heptanolCAS-10042-59-8
データベース識別子
- CAS
10042-59-8- PubChem CID
- 24847
- DTXSID
DTXSID9029302- ChEMBL
CHEMBL3186950- UNII
- ROZ1V94YZK
- EC Number
- 233-126-1
- Nikkaji
- J49.364C
物性
構造計算による物性
- XLogP
- 3.8
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 7
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 71.3
実験および物理化学的性質
Physical DescriptionLiquid; CBI
物理化学的性質
- 融点
- -1.53 °C · -1.53°C (estimate)
- 沸点
- 213.4 °C · 213.4°C (estimate)
- 比重(密度)
- 0.828 · 0.8280
- 蒸気圧
- 2 Pa · 2Pa at 25℃
- 屈折率
- 1.436 · 1.4360
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- クロロホルム（微量）、酢酸エチル（微量）、メタノール（微量）
- 外見
- 油
- 酸解離定数(Pka)
- 15.09 · 15.09±0.10(Predicted)
- 色
- 無色
- 水溶解度
- 水に不溶。ほとんどの一般的な有機溶剤と混和します。
- Henry's Law Constant
- 3.3 · 3.3×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- InChI
- InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3
- InChIKey
- YLQLIQIAXYRMDL-UHFFFAOYSA-N
- SMILES
- C(O)C(CCC)CCCCC
- LogP
- 4.1 at · 4.1 at 20℃
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 16.7% (37 of 222) of reports.
Warning
H315 (77.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 222 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
1-Heptanol, 2-propyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Heptanol, 2-propyl- 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)
REACH registered substance: 2-propylheptan-1-ol (EC: 233-126-1)
1-Heptanol, 2-propyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (77.5%)
安全データ
- tsca
- TSCA listed
- rtecs
- MJ4800000
- 化審法
- 一般化学物質
化学と産業
用途と製造
U.S. Production2023: 10,000,000 - <25,000,000 lb
Consumer UsesPlasticizer
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1-Heptanol, 2-propyl-: ACTIVE
応用分野
使用2-Propyl-1-heptanol (cas# 10042-59-8) is a compound useful in organic synthesis.
調製方法
製造方法2-Propyl Heptanol (2-PH) is the precursor to Di-propylheptylphthalate (DPHP): a similar component to Di-ethylhexylphthalate (DEHP) and Di-octyl-phtalate (DOP) which is made from 2-Ethyl Hexanol (2-EH). It is produced from the hydroformylation ("oxo synthesis") of C4 alkenes followed by hydrogenation of the resulting aldehyde. The production route is similar to that for 2-Ethylhexanol.
上流・下流製品情報
上流原料
関連反応
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化合物ノート
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