基本情報
- CAS
589-53-7- 標準SMILES
CCCC(C)CCC- InChIKey
CHBAWFGIXDBEBT-UHFFFAOYSA-N- 分子式
- C8H18
- 平均分子量
- 114.23 g/mol
- 単同位体質量
- 114.14085057
概要
4-methylheptane is a branched C8 alkane, comprising heptane with a methyl group attached at C-4. It has been found in Amaranth seeds. It has a role as a plant metabolite.
名称と識別子
- 優先名称
- 4-Methylheptane
- IUPAC
- 4-methylheptane
- 現地名
- 4-メチルヘプタン
- 英語名
- 4-Methylheptane
- 分子式
- C8H18
- 分子量
- 114.23
名称と別名
4-METHYLHEPTANE589-53-7Heptane, 4-methyl-4-methyl-heptaneMFCD00009409N6BX267ALBNSC-73953EINECS 209-650-1NSC 739534-Methylheptane, 99%UNII-N6BX267ALBSCHEMBL42248
名称をさらに表示
4-メチルヘプタン4-メチルヘプタン, IN METHANOL (1000ΜG/ML)4-メチルヘプタン, IN CYCLOHEXANE (1000ΜG/ML)Methylheptane, 4-4-Methylheptane>4-METHYLHEPTANE 99%Methyl dipropyl methanePIANO Isoparaffins Mixture 904-Methylheptane in cyclohexane
SCHEMBL43423SCHEMBL56450SCHEMBL56451SCHEMBL57057SCHEMBL83007SCHEMBL84321(n-C3H7)2CHCH3SCHEMBL221838
データベース識別子
- CAS
589-53-7- PubChem CID
- 11512
- DTXSID
DTXSID6060428- ChEBI
CHEBI:67193- UNII
- N6BX267ALB
- EC Number
- 209-650-1
- Nikkaji
- J43.432I
物性
構造計算による物性
- XLogP
- 4.3
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 0
- 回転可能結合数
- 4
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 33.3
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Density0.7046 @ 20°C
Boiling Point117.7 °C @760 [mm Hg]
Melting Point-121 °C
Vapor Pressure20.5 [mmHg]
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- 121 °C · −121 °C(lit.)
- 沸点
- 117 · 117-118 °C(lit.)
- 比重(密度)
- 0.705 g/mL · 0.705 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.77 psi · 0.77 psi ( 37.7 °C)
- 屈折率
- 20 · n20/D 1.398(lit.)
- 闪点
- 44 °F · 44 °F
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
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information4-Methylheptane: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Inhalation may cause drowsiness and dizziness; An aspiration hazard by ingestion (may cause lung damage); [Sigma-Aldrich MSDS]
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flammable liquid - category 2
Flam. Liq. 2
安全と保護具
Protective Action Criteria (PAC)
200 [ppm]
2200 [ppm]
13000 [ppm]
毒性情報
TreatmentTreatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. (A600)
化学と産業
薬理情報
Metabolism/MetabolitesVolatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (A600)
用途と製造
UsesOctanes may be found in gasoline. (L1296)
応用分野
使用4-Methylheptane was used as a reference substance to identify the volatile organic compounds (VOCs) in the headspace of cultures containing different MAP strains, using solid phase micro extraction and gas chromatography/mass spectrometry (SPME-GC-MS).
上流・下流製品情報
下流製品
補足説明
定義ChEBI: A branched C8 alkane, comprising heptane with a methyl group attached at C-4. It has been found in Amaranth seeds.
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